tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine

C67H82ClF4N15O4 — CID 157394118

IUPACtert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCN(Cc3cnc(Cl)nc3)[C@@H]2C1.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(N)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H41F2N7O2.C17H25ClN4O2.C16H16F2N4/c1-20(2)43-21(3)40-32-27(35)10-24(11-29(32)43)26-12-25(37-16-28(26)36)13-31-38-14-22(15-39-31)17-41-9-7-8-23-18-42(19-30(23)41)33(44)45-34(4,5)6;1-17(2,3)24-16(23)22-10-13-5-4-6-21(14(13)11-22)9-12-7-19-15(18)20-8-12;1-8(2)22-9(3)21-16-12(17)4-10(5-14(16)22)11-6-15(19)20-7-13(11)18/h10-12,14-16,20,23,30H,7-9,13,17-19H2,1-6H3;7-8,13-14H,4-6,9-11H2,1-3H3;4-8H,1-3H3,(H2,19,20)/t23-,30+;13-,14+;/m00./s1
InChIKeyBMJDDSZBSIIJBP-YYYTWBATSA-N
MW1272.94 g/mol
LogP13.29
Rot. Bonds10

About tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine

tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine (PubChem CID 157394118) has the molecular formula C67H82ClF4N15O4 and a molecular weight of 1272.94 g/mol. Its IUPAC name is tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine.

Molecular Properties

Compound Nametert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
PubChem CID157394118
Molecular FormulaC67H82ClF4N15O4
Molecular Weight1272.94 g/mol
Exact Mass1271.63
IUPAC Nametert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCCN(Cc3cnc(Cl)nc3)[C@@H]2C1.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(N)ncc3F)cc2n1C(C)C
InChIInChI=1S/C34H41F2N7O2.C17H25ClN4O2.C16H16F2N4/c1-20(2)43-21(3)40-32-27(35)10-24(11-29(32)43)26-12-25(37-16-28(26)36)13-31-38-14-22(15-39-31)17-41-9-7-8-23-18-42(19-30(23)41)33(44)45-34(4,5)6;1-17(2,3)24-16(23)22-10-13-5-4-6-21(14(13)11-22)9-12-7-19-15(18)20-8-12;1-8(2)22-9(3)21-16-12(17)4-10(5-14(16)22)11-6-15(19)20-7-13(11)18/h10-12,14-16,20,23,30H,7-9,13,17-19H2,1-6H3;7-8,13-14H,4-6,9-11H2,1-3H3;4-8H,1-3H3,(H2,19,20)/t23-,30+;13-,14+;/m00./s1
InChIKeyBMJDDSZBSIIJBP-YYYTWBATSA-N
XLogP13.29
TPSA204.56 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.94
LogP ≤ 513.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Analyze tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

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CID 129245457
US10894784, Example 172.01
CID 129261432
US10894784, Example 173.01
CID 129261642
US10894784, Example 174.01
CID 129261784
US11420970, Example 177
CID 156637867
US10894784, Example 177.01
CID 129245243
US10894784, Example 145.01
CID 129245300
US10894784, Example 117.01
CID 129261773
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
methyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 146327218
tert-butyl (5S)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 146327226
tert-butyl (5R)-9-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-6-oxa-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 146327227

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The IUPAC name of tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine (CID 157394118) is tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine.
What is the SMILES notation for tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The canonical SMILES for tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine is CC(C)(C)OC(=O)N1C[C@@H]2CCCN(Cc3cnc(Cl)nc3)[C@@H]2C1.Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5CCC[C@H]6CN(C(=O)OC(C)(C)C)C[C@H]65)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3cc(N)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
The InChIKey is BMJDDSZBSIIJBP-YYYTWBATSA-N. The full InChI is InChI=1S/C34H41F2N7O2.C17H25ClN4O2.C16H16F2N4/c1-20(2)43-21(3)40-32-27(35)10-24(11-29(32)43)26-12-25(37-16-28(26)36)13-31-38-14-22(15-39-31)17-41-9-7-8-23-18-42(19-30(23)41)33(44)45-34(4,5)6;1-17(2,3)24-16(23)22-10-13-5-4-6-21(14(13)11-22)9-12-7-19-15(18)20-8-12;1-8(2)22-9(3)21-16-12(17)4-10(5-14(16)22)11-6-15(19)20-7-13(11)18/h10-12,14-16,20,23,30H,7-9,13,17-19H2,1-6H3;7-8,13-14H,4-6,9-11H2,1-3H3;4-8H,1-3H3,(H2,19,20)/t23-,30+;13-,14+;/m00./s1.
What are the key properties of tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine?
tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine has a molecular weight of 1272.94 g/mol, XLogP of 13.29, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7aS)-1-[(2-chloropyrimidin-5-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl (4aS,7aS)-1-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate;5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine is sourced from PubChem (CID 157394118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).