5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

C25H27Cl2N7O2 — CID 11635084

IUPAC5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(-c2cncc(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C25H27Cl2N7O2/c1-15-4-3-5-34(15)25-30-21(17-8-19(26)13-28-11-17)10-22(31-25)33-7-6-32(14-16(33)2)23-20(27)9-18(12-29-23)24(35)36/h8-13,15-16H,3-7,14H2,1-2H3,(H,35,36)/t15?,16-/m1/s1
InChIKeyINTCFUYMXJNNFU-OEMAIJDKSA-N
MW528.44 g/mol
LogP4.64
Rot. Bonds5

About 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 11635084) has the molecular formula C25H27Cl2N7O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID11635084
Molecular FormulaC25H27Cl2N7O2
Molecular Weight528.44 g/mol
Exact Mass527.16
IUPAC Name5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CCCN1c1nc(-c2cncc(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@H]2C)n1
InChIInChI=1S/C25H27Cl2N7O2/c1-15-4-3-5-34(15)25-30-21(17-8-19(26)13-28-11-17)10-22(31-25)33-7-6-32(14-16(33)2)23-20(27)9-18(12-29-23)24(35)36/h8-13,15-16H,3-7,14H2,1-2H3,(H,35,36)/t15?,16-/m1/s1
InChIKeyINTCFUYMXJNNFU-OEMAIJDKSA-N
XLogP4.64
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 11635084) is 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is CC1CCCN1c1nc(-c2cncc(Cl)c2)cc(N2CCN(c3ncc(C(=O)O)cc3Cl)C[C@H]2C)n1.
What is the InChIKey of 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is INTCFUYMXJNNFU-OEMAIJDKSA-N. The full InChI is InChI=1S/C25H27Cl2N7O2/c1-15-4-3-5-34(15)25-30-21(17-8-19(26)13-28-11-17)10-22(31-25)33-7-6-32(14-16(33)2)23-20(27)9-18(12-29-23)24(35)36/h8-13,15-16H,3-7,14H2,1-2H3,(H,35,36)/t15?,16-/m1/s1.
What are the key properties of 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 528.44 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3R)-4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 11635084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).