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

C29H42ClN7O3 — CID 159132698

IUPACtert-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
SMILESCc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C29H42ClN7O3/c1-19-9-10-23(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/h9-10,20-21H,7-8,11-18H2,1-6H3/t20-,21-/m0/s1
InChIKeyNGEKVZVUPLRJDP-SFTDATJTSA-N
MW572.15 g/mol
LogP4.27
Rot. Bonds6

About 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

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 (PubChem CID 159132698) has the molecular formula C29H42ClN7O3 and a molecular weight of 572.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159132698
Molecular FormulaC29H42ClN7O3
Molecular Weight572.15 g/mol
Exact Mass571.30
IUPAC Nametert-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
SMILESCc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C29H42ClN7O3/c1-19-9-10-23(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/h9-10,20-21H,7-8,11-18H2,1-6H3/t20-,21-/m0/s1
InChIKeyNGEKVZVUPLRJDP-SFTDATJTSA-N
XLogP4.27
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.15
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340184
tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340413
tert-butyl 4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340512
tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851256
tert-butyl (2R)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851540
tert-butyl 4-[8-(2-chloro-3-fluorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 156141596
1-[4-[6-[(5-chloro-2-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]prop-2-en-1-one
CID 156843251
2-[(2S)-4-[6-[(2-chloro-4-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843351
2-[(2S)-4-[6-[(2-chloro-5-fluorophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843390
2-[(2S)-4-[6-[(6-amino-3-chloro-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156843397
1-[(3S)-4-[6-[(2-chloro-5-fluorophenyl)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
CID 156843445
tert-butyl (2S)-4-[6-benzyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 156843515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159132698) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.
What is the InChIKey of 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?
The InChIKey is NGEKVZVUPLRJDP-SFTDATJTSA-N. The full InChI is InChI=1S/C29H42ClN7O3/c1-19-9-10-23(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/h9-10,20-21H,7-8,11-18H2,1-6H3/t20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.15 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159132698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).