lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane

C62H94AlCl2LiN14O8 — CID 159132696

IUPAClithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane
SMILESC1CCOC1.Cc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.[AlH3].[H-].[Li+]
InChIInChI=1S/C29H40ClN7O4.C29H42ClN7O3.C4H8O.Al.Li.4H/c1-18-9-10-22(30)24(31-18)26(38)36-15-21-23(16-36)32-27(40-17-20-8-7-11-34(20)6)33-25(21)37-13-12-35(14-19(37)2)28(39)41-29(3,4)5;1-19-9-10-23(30)25(31-19)17-35-15-22-24(16-35)32-27(39-18-21-8-7-11-34(21)6)33-26(22)37-13-12-36(14-20(37)2)28(38)40-29(3,4)5;1-2-4-5-3-1;;;;;;/h9-10,19-20H,7-8,11-17H2,1-6H3;9-10,20-21H,7-8,11-18H2,1-6H3;1-4H2;;;;;;/q;;;;+1;;;;-1/t19-,20-;20-,21-;;;;;;;/m00......./s1
InChIKeyDSVKFPFFCCQPSR-YIEXTFGTSA-N
MW1268.35 g/mol
LogP4.91
Rot. Bonds11

About lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane

lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane (PubChem CID 159132696) has the molecular formula C62H94AlCl2LiN14O8 and a molecular weight of 1268.35 g/mol. Its IUPAC name is lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane.

Molecular Properties

Compound Namelithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane
PubChem CID159132696
Molecular FormulaC62H94AlCl2LiN14O8
Molecular Weight1268.35 g/mol
Exact Mass1266.67
IUPAC Namelithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane
SMILESC1CCOC1.Cc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.[AlH3].[H-].[Li+]
InChIInChI=1S/C29H40ClN7O4.C29H42ClN7O3.C4H8O.Al.Li.4H/c1-18-9-10-22(30)24(31-18)26(38)36-15-21-23(16-36)32-27(40-17-20-8-7-11-34(20)6)33-25(21)37-13-12-35(14-19(37)2)28(39)41-29(3,4)5;1-19-9-10-23(30)25(31-19)17-35-15-22-24(16-35)32-27(39-18-21-8-7-11-34(21)6)33-26(22)37-13-12-36(14-20(37)2)28(38)40-29(3,4)5;1-2-4-5-3-1;;;;;;/h9-10,19-20H,7-8,11-17H2,1-6H3;9-10,20-21H,7-8,11-18H2,1-6H3;1-4H2;;;;;;/q;;;;+1;;;;-1/t19-,20-;20-,21-;;;;;;;/m00......./s1
InChIKeyDSVKFPFFCCQPSR-YIEXTFGTSA-N
XLogP4.91
TPSA200.62 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001268.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane with MolForge

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Related Compounds

tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde
CID 160669200
6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;2,3-dimethylbutane;ethanamine;methane;prop-2-enoyl chloride
CID 159059005
5-chloro-6-[[4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methyl]-1H-pyridin-2-one;1-[(3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;methane;tribromoborane
CID 159663448
tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 159132697

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane?
The IUPAC name of lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane (CID 159132696) is lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane.
What is the SMILES notation for lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane?
The canonical SMILES for lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane is C1CCOC1.Cc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.[AlH3].[H-].[Li+].
What is the InChIKey of lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane?
The InChIKey is DSVKFPFFCCQPSR-YIEXTFGTSA-N. The full InChI is InChI=1S/C29H40ClN7O4.C29H42ClN7O3.C4H8O.Al.Li.4H/c1-18-9-10-22(30)24(31-18)26(38)36-15-21-23(16-36)32-27(40-17-20-8-7-11-34(20)6)33-25(21)37-13-12-35(14-19(37)2)28(39)41-29(3,4)5;1-19-9-10-23(30)25(31-19)17-35-15-22-24(16-35)32-27(39-18-21-8-7-11-34(21)6)33-26(22)37-13-12-36(14-20(37)2)28(38)40-29(3,4)5;1-2-4-5-3-1;;;;;;/h9-10,19-20H,7-8,11-17H2,1-6H3;9-10,20-21H,7-8,11-18H2,1-6H3;1-4H2;;;;;;/q;;;;+1;;;;-1/t19-,20-;20-,21-;;;;;;;/m00......./s1.
What are the key properties of lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane?
lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane has a molecular weight of 1268.35 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;alumane;tert-butyl (3S)-4-[6-(3-chloro-6-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;hydride;oxolane is sourced from PubChem (CID 159132696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).