tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C85H98ClF3N24O4 — CID 158825301

IUPACtert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Nc5ccc(N6CCNCC6)cn5)n4)cc3n21
InChIInChI=1S/C30H35FN8O2.C25H27FN8.C16H14ClFN4.C14H22N4O2/c1-29(2,3)41-28(40)38-14-12-37(13-15-38)20-6-7-24(33-18-20)35-27-32-11-9-22(34-27)19-16-21(31)26-23(17-19)39-25(36-26)8-10-30(39,4)5;1-25(2)7-5-22-32-23-18(26)13-16(14-20(23)34(22)25)19-6-8-28-24(30-19)31-21-4-3-17(15-29-21)33-11-9-27-10-12-33;1-16(2)5-3-13-21-14-10(18)7-9(8-12(14)22(13)16)11-4-6-19-15(17)20-11;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34,35);3-4,6,8,13-15,27H,5,7,9-12H2,1-2H3,(H,28,29,30,31);4,6-8H,3,5H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKeyIWJPNUBFXYMXRL-UHFFFAOYSA-N
MW1612.33 g/mol
LogP15.06
Rot. Bonds10

About tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 158825301) has the molecular formula C85H98ClF3N24O4 and a molecular weight of 1612.33 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID158825301
Molecular FormulaC85H98ClF3N24O4
Molecular Weight1612.33 g/mol
Exact Mass1610.78
IUPAC Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Nc5ccc(N6CCNCC6)cn5)n4)cc3n21
InChIInChI=1S/C30H35FN8O2.C25H27FN8.C16H14ClFN4.C14H22N4O2/c1-29(2,3)41-28(40)38-14-12-37(13-15-38)20-6-7-24(33-18-20)35-27-32-11-9-22(34-27)19-16-21(31)26-23(17-19)39-25(36-26)8-10-30(39,4)5;1-25(2)7-5-22-32-23-18(26)13-16(14-20(23)34(22)25)19-6-8-28-24(30-19)31-21-4-3-17(15-29-21)33-11-9-27-10-12-33;1-16(2)5-3-13-21-14-10(18)7-9(8-12(14)22(13)16)11-4-6-19-15(17)20-11;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34,35);3-4,6,8,13-15,27H,5,7,9-12H2,1-2H3,(H,28,29,30,31);4,6-8H,3,5H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKeyIWJPNUBFXYMXRL-UHFFFAOYSA-N
XLogP15.06
TPSA300.38 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds10
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001612.33
LogP ≤ 515.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Analyze tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine with MolForge

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Related Compounds

t-Butyl 4-(6-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1h-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)-pyridin-3-yl)piperazine-1-carboxylate
CID 138741316
N-[5-[(4-Boc-1-piperazinyl)methyl]-2-pyridyl]-5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-6-benzimidazolyl)pyrimidin-2-amine
CID 67427599
tert-butyl N-[1-[6-[[4-(3-cyclopentyl-7-fluoro-2-methylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-4-yl]carbamate
CID 89800677
tert-butyl N-[1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]piperidin-4-yl]carbamate
CID 89800679
Tert-butyl 4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-2-methyl-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 89800809
tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 118221025
tert-butyl (3aS,6aS)-5-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 118221057
tert-butyl (4aS,7aS)-6-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 118221116
Tert-butyl 4-[6-[[6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 122667294
Tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
CID 122667386
tert-butyl (3S)-3-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]pyrrolidine-1-carboxylate
CID 124114085
tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]piperidine-1-carboxylate
CID 124114111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 158825301) is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Cl)n4)cc3n21.CC1(C)CCc2nc3c(F)cc(-c4ccnc(Nc5ccc(N6CCNCC6)cn5)n4)cc3n21.
What is the InChIKey of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is IWJPNUBFXYMXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN8O2.C25H27FN8.C16H14ClFN4.C14H22N4O2/c1-29(2,3)41-28(40)38-14-12-37(13-15-38)20-6-7-24(33-18-20)35-27-32-11-9-22(34-27)19-16-21(31)26-23(17-19)39-25(36-26)8-10-30(39,4)5;1-25(2)7-5-22-32-23-18(26)13-16(14-20(23)34(22)25)19-6-8-28-24(30-19)31-21-4-3-17(15-29-21)33-11-9-27-10-12-33;1-16(2)5-3-13-21-14-10(18)7-9(8-12(14)22(13)16)11-4-6-19-15(17)20-11;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34,35);3-4,6,8,13-15,27H,5,7,9-12H2,1-2H3,(H,28,29,30,31);4,6-8H,3,5H2,1-2H3;4-5,10H,6-9H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 1612.33 g/mol, XLogP of 15.06, 10 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[[4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate;7-(2-chloropyrimidin-4-yl)-5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazole;4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 158825301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).