(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

C25H32ClN7O5 — CID 166746386

IUPAC(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
SMILESCOc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)O)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C25H32ClN7O5/c1-15-11-31(25(35)36)9-10-33(15)22-17-12-32(23(34)21-18(26)6-7-20(28-21)37-3)13-19(17)27-24(29-22)38-14-16-5-4-8-30(16)2/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,35,36)/t15-,16-/m0/s1
InChIKeyIIHIFDMKAYIZLI-HOTGVXAUSA-N
MW546.03 g/mol
LogP2.35
Rot. Bonds6

About (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

(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 (PubChem CID 166746386) has the molecular formula C25H32ClN7O5 and a molecular weight of 546.03 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166746386
Molecular FormulaC25H32ClN7O5
Molecular Weight546.03 g/mol
Exact Mass545.22
IUPAC Name(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
SMILESCOc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)O)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C25H32ClN7O5/c1-15-11-31(25(35)36)9-10-33(15)22-17-12-32(23(34)21-18(26)6-7-20(28-21)37-3)13-19(17)27-24(29-22)38-14-16-5-4-8-30(16)2/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,35,36)/t15-,16-/m0/s1
InChIKeyIIHIFDMKAYIZLI-HOTGVXAUSA-N
XLogP2.35
TPSA124.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)O)C[C@@H]4C)c3C2)n1.
What is the InChIKey of (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?
The InChIKey is IIHIFDMKAYIZLI-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H32ClN7O5/c1-15-11-31(25(35)36)9-10-33(15)22-17-12-32(23(34)21-18(26)6-7-20(28-21)37-3)13-19(17)27-24(29-22)38-14-16-5-4-8-30(16)2/h6-7,15-16H,4-5,8-14H2,1-3H3,(H,35,36)/t15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.03 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166746386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).