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

C29H40ClN7O4 — CID 159132697

IUPACtert-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
SMILESCc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C29H40ClN7O4/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/h9-10,19-20H,7-8,11-17H2,1-6H3/t19-,20-/m0/s1
InChIKeyHJJPJOIBXUFVLP-PMACEKPBSA-N
MW586.14 g/mol
LogP3.91
Rot. Bonds5

About 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-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 159132697) has the molecular formula C29H40ClN7O4 and a molecular weight of 586.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159132697
Molecular FormulaC29H40ClN7O4
Molecular Weight586.14 g/mol
Exact Mass585.28
IUPAC Nametert-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
SMILESCc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C29H40ClN7O4/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/h9-10,19-20H,7-8,11-17H2,1-6H3/t19-,20-/m0/s1
InChIKeyHJJPJOIBXUFVLP-PMACEKPBSA-N
XLogP3.91
TPSA104.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.14
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-4-[6-(2-chloro-3-methylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156204905
tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 156843363
Tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
CID 156843524
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
(3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 166746386
4-[6-(3-Chloro-6-methoxypyridine-2-carbonyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 166746389
tert-butyl (2R)-2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 168073255
tert-butyl 2-[2-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 170020034
2-[4-[6-(2-Chloro-3-methylbenzoyl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 175291316
6-[4-[(5S,8aS)-3-oxo-7-prop-2-enoyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-5-yl]-6-chloro-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176126689
6-[4-[(5S,8aR)-3-oxo-7-prop-2-enoyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-5-yl]-6-chloro-2-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 176126699
tert-butyl 5-[2-chloro-6-[6-(methylcarbamoyl)pyrimidin-4-yl]-4-pyridinyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 176127483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)c(C(=O)N2Cc3nc(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-methylpyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is HJJPJOIBXUFVLP-PMACEKPBSA-N. The full InChI is InChI=1S/C29H40ClN7O4/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/h9-10,19-20H,7-8,11-17H2,1-6H3/t19-,20-/m0/s1.
What are the key properties of 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-methylpyridine-2-carbonyl)-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 586.14 g/mol, XLogP of 3.91, 5 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-methylpyridine-2-carbonyl)-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 159132697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).