2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol

C60H79ClN14O2 — CID 159347011

IUPAC2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](Cc4ncc[nH]4)C3)n1)CN(C1CCc3ccccc31)C2.Clc1nc2c(c(N3CCC[C@@H](Cc4ncc[nH]4)C3)n1)CN(C1CCc3ccccc31)C2
InChIInChI=1S/C30H39N7O.C24H27ClN6.C6H13NO/c1-35-14-5-8-23(35)20-38-30-33-26-19-37(27-11-10-22-7-2-3-9-24(22)27)18-25(26)29(34-30)36-15-4-6-21(17-36)16-28-31-12-13-32-28;25-24-28-20-15-31(21-8-7-17-5-1-2-6-18(17)21)14-19(20)23(29-24)30-11-3-4-16(13-30)12-22-26-9-10-27-22;1-7-4-2-3-6(7)5-8/h2-3,7,9,12-13,21,23,27H,4-6,8,10-11,14-20H2,1H3,(H,31,32);1-2,5-6,9-10,16,21H,3-4,7-8,11-15H2,(H,26,27);6,8H,2-5H2,1H3/t21-,23-,27?;16-,21?;6-/m000/s1
InChIKeyLGVRKRDHQLKIKB-GDJXPSBPSA-N
MW1063.84 g/mol
LogP8.52
Rot. Bonds12

About 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol

2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 159347011) has the molecular formula C60H79ClN14O2 and a molecular weight of 1063.84 g/mol. Its IUPAC name is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol
PubChem CID159347011
Molecular FormulaC60H79ClN14O2
Molecular Weight1063.84 g/mol
Exact Mass1062.62
IUPAC Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](Cc4ncc[nH]4)C3)n1)CN(C1CCc3ccccc31)C2.Clc1nc2c(c(N3CCC[C@@H](Cc4ncc[nH]4)C3)n1)CN(C1CCc3ccccc31)C2
InChIInChI=1S/C30H39N7O.C24H27ClN6.C6H13NO/c1-35-14-5-8-23(35)20-38-30-33-26-19-37(27-11-10-22-7-2-3-9-24(22)27)18-25(26)29(34-30)36-15-4-6-21(17-36)16-28-31-12-13-32-28;25-24-28-20-15-31(21-8-7-17-5-1-2-6-18(17)21)14-19(20)23(29-24)30-11-3-4-16(13-30)12-22-26-9-10-27-22;1-7-4-2-3-6(7)5-8/h2-3,7,9,12-13,21,23,27H,4-6,8,10-11,14-20H2,1H3,(H,31,32);1-2,5-6,9-10,16,21H,3-4,7-8,11-15H2,(H,26,27);6,8H,2-5H2,1H3/t21-,23-,27?;16-,21?;6-/m000/s1
InChIKeyLGVRKRDHQLKIKB-GDJXPSBPSA-N
XLogP8.52
TPSA157.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.84
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol with MolForge

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Related Compounds

2-[[(2R)-butan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(cyanomethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3R)-3-hydroxycyclopentyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(3-imidazol-1-ylpropylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(1-methoxypropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(3S)-oxolan-3-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
CID 158704029
2-[5-[2-methyl-3-[(1R,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1S,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol
CID 135134319
2-[5-[2-methyl-3-[(1S,3S)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]-5-[5-[2-methyl-3-[(1R,3R)-3-methyl-2,3-dihydro-1H-isoindol-1-yl]imidazo[1,2-a]pyridin-6-yl]pyrimidin-2-yl]hexane-2,5-diol
CID 135134540
(2S)-2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-[(3R)-oxolan-3-yl]purin-6-amine
CID 138617586
2-[2-(5-fluoro-3-pyridinyl)-6-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]propan-1-ol;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-9-(oxolan-3-yl)purin-6-amine
CID 138617587
4-[6-(1H-indol-4-yl)-9-[1-[4-[9-(3-methylbutan-2-yl)-2-morpholin-4-ylpurin-6-yl]indol-1-yl]propan-2-yl]purin-2-yl]morpholine
CID 143785460
(1S,2R)-1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 153349848
1-[[5-(6-methyl-2-pyridinyl)-4-[1-[3-[[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]methyl]cyclohexyl]-[1,2,4]triazolo[1,5-a]pyridin-1-ium-6-yl]-1H-imidazol-2-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 156725576
1-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-ylimino)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-ium-4-yl]-2-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 156843327
6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-methylchloranuidylethanone;2-methyl-1H-imidazole
CID 156843512
6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 156843692
6-(2,3-dihydro-1H-inden-1-yl)-4-(4-methylpiperazin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;2-methyl-1H-imidazole;prop-2-enal
CID 156843743

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The IUPAC name of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 159347011) is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol is CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](Cc4ncc[nH]4)C3)n1)CN(C1CCc3ccccc31)C2.Clc1nc2c(c(N3CCC[C@@H](Cc4ncc[nH]4)C3)n1)CN(C1CCc3ccccc31)C2.
What is the InChIKey of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol?
The InChIKey is LGVRKRDHQLKIKB-GDJXPSBPSA-N. The full InChI is InChI=1S/C30H39N7O.C24H27ClN6.C6H13NO/c1-35-14-5-8-23(35)20-38-30-33-26-19-37(27-11-10-22-7-2-3-9-24(22)27)18-25(26)29(34-30)36-15-4-6-21(17-36)16-28-31-12-13-32-28;25-24-28-20-15-31(21-8-7-17-5-1-2-6-18(17)21)14-19(20)23(29-24)30-11-3-4-16(13-30)12-22-26-9-10-27-22;1-7-4-2-3-6(7)5-8/h2-3,7,9,12-13,21,23,27H,4-6,8,10-11,14-20H2,1H3,(H,31,32);1-2,5-6,9-10,16,21H,3-4,7-8,11-15H2,(H,26,27);6,8H,2-5H2,1H3/t21-,23-,27?;16-,21?;6-/m000/s1.
What are the key properties of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol?
2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 1063.84 g/mol, XLogP of 8.52, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine;6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 159347011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).