tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C68H70ClF2N17O4 — CID 157105807

IUPACtert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NCCc3c[nH]c4ccccc34)c2C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CNC3)c1
InChIInChI=1S/C26H27FN6O2.C21H24ClN5O2.C21H19FN6/c1-26(2,3)35-25(34)33-14-20-22(15-33)31-23(17-10-18(27)13-28-11-17)32-24(20)29-9-8-16-12-30-21-7-5-4-6-19(16)21;1-21(2,3)29-20(28)27-11-15-17(12-27)25-19(22)26-18(15)23-9-8-13-10-24-16-7-5-4-6-14(13)16;22-15-7-14(8-23-10-15)20-27-19-12-24-11-17(19)21(28-20)25-6-5-13-9-26-18-4-2-1-3-16(13)18/h4-7,10-13,30H,8-9,14-15H2,1-3H3,(H,29,31,32);4-7,10,24H,8-9,11-12H2,1-3H3,(H,23,25,26);1-4,7-10,24,26H,5-6,11-12H2,(H,25,27,28)
InChIKeyAGHCHZCODBSPHM-UHFFFAOYSA-N
MW1262.87 g/mol
LogP13.00
Rot. Bonds14

About tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 157105807) has the molecular formula C68H70ClF2N17O4 and a molecular weight of 1262.87 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID157105807
Molecular FormulaC68H70ClF2N17O4
Molecular Weight1262.87 g/mol
Exact Mass1261.55
IUPAC Nametert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NCCc3c[nH]c4ccccc34)c2C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CNC3)c1
InChIInChI=1S/C26H27FN6O2.C21H24ClN5O2.C21H19FN6/c1-26(2,3)35-25(34)33-14-20-22(15-33)31-23(17-10-18(27)13-28-11-17)32-24(20)29-9-8-16-12-30-21-7-5-4-6-19(16)21;1-21(2,3)29-20(28)27-11-15-17(12-27)25-19(22)26-18(15)23-9-8-13-10-24-16-7-5-4-6-14(13)16;22-15-7-14(8-23-10-15)20-27-19-12-24-11-17(19)21(28-20)25-6-5-13-9-26-18-4-2-1-3-16(13)18/h4-7,10-13,30H,8-9,14-15H2,1-3H3,(H,29,31,32);4-7,10,24H,8-9,11-12H2,1-3H3,(H,23,25,26);1-4,7-10,24,26H,5-6,11-12H2,(H,25,27,28)
InChIKeyAGHCHZCODBSPHM-UHFFFAOYSA-N
XLogP13.00
TPSA257.69 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.87
LogP ≤ 513.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166630460
tert-butyl 4-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634959
tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1H-indol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67959987
(R)-tert-butyl 3-(2-(5-(2,6-difluorophenyl)-1H-indol-3-yl)pyrimidin-4-ylamino)piperidine-1-carboxylate
CID 67959988
5-[2,6-bis[(3S)-3-methylmorpholin-4-yl]-7H-purin-8-yl]-1,3-dihydrobenzimidazol-2-one;(3S)-4-[2-(4,4-difluoropiperidin-1-yl)-8-(1H-indol-4-yl)-7H-purin-6-yl]-3-methylmorpholine
CID 88925583
1-[1-[[9-ethyl-2-(5-fluoroindol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-4-[[[1-[[2-(1H-indol-3-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]-methylamino]methyl]pyrrolidin-2-one
CID 90775981
tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate
CID 135145895
tert-butyl (1S,4S)-5-[[6-[[5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 141534949
tert-butyl (3aS,6aS)-5-[[2-[[4-[3-[5-[(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]pyrrol-1-yl]pentan-2-yl]-7-fluoro-2-methylbenzimidazol-5-yl]-5-fluoro-2-pyridinyl]amino]pyrimidin-5-yl]methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 144878207
tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 146405506
tert-butyl 2-chloro-4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 146405529
tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 146405531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 157105807) is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1Cc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(NCCc3c[nH]c4ccccc34)c2C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CNC3)c1.
What is the InChIKey of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is AGHCHZCODBSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2.C21H24ClN5O2.C21H19FN6/c1-26(2,3)35-25(34)33-14-20-22(15-33)31-23(17-10-18(27)13-28-11-17)32-24(20)29-9-8-16-12-30-21-7-5-4-6-19(16)21;1-21(2,3)29-20(28)27-11-15-17(12-27)25-19(22)26-18(15)23-9-8-13-10-24-16-7-5-4-6-14(13)16;22-15-7-14(8-23-10-15)20-27-19-12-24-11-17(19)21(28-20)25-6-5-13-9-26-18-4-2-1-3-16(13)18/h4-7,10-13,30H,8-9,14-15H2,1-3H3,(H,29,31,32);4-7,10,24H,8-9,11-12H2,1-3H3,(H,23,25,26);1-4,7-10,24,26H,5-6,11-12H2,(H,25,27,28).
What are the key properties of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine?
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1262.87 g/mol, XLogP of 13.00, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 157105807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).