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

C25H32ClN7O5 — CID 166746389

IUPAC4-[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
SMILESCOc1ccc(Cl)c(C(=O)N2Cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)O)CC4C)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)
InChIKeyIIHIFDMKAYIZLI-UHFFFAOYSA-N
MW546.03 g/mol
LogP2.35
Rot. Bonds6

About 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

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 (PubChem CID 166746389) has the molecular formula C25H32ClN7O5 and a molecular weight of 546.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID166746389
Molecular FormulaC25H32ClN7O5
Molecular Weight546.03 g/mol
Exact Mass545.22
IUPAC Name4-[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
SMILESCOc1ccc(Cl)c(C(=O)N2Cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)O)CC4C)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)
InChIKeyIIHIFDMKAYIZLI-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)c(C(=O)N2Cc3nc(OCC4CCCN4C)nc(N4CCN(C(=O)O)CC4C)c3C2)n1.
What is the InChIKey of 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?
The InChIKey is IIHIFDMKAYIZLI-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 166746389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).