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

C25H27Cl2N7O2 — CID 66839004

IUPAC5-chloro-6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCCC2C)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)
InChIKeyINTCFUYMXJNNFU-UHFFFAOYSA-N
MW528.44 g/mol
LogP4.64
Rot. Bonds5

About 5-chloro-6-[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-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 66839004) has the molecular formula C25H27Cl2N7O2 and a molecular weight of 528.44 g/mol. Its IUPAC name is 5-chloro-6-[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-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID66839004
Molecular FormulaC25H27Cl2N7O2
Molecular Weight528.44 g/mol
Exact Mass527.16
IUPAC Name5-chloro-6-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCCC2C)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)
InChIKeyINTCFUYMXJNNFU-UHFFFAOYSA-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

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

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Related Compounds

5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
5-chloro-6-(2-isopropyl-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52941261
6-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 51036302
5-chloro-6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}nicotinic acid
CID 70768504
5-chloro-6-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)nicotinic acid
CID 72867799
7-(pyridin-3-ylmethyl)-3-pyrimidin-5-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 97463671
MK-2295 free base
CID 11670376
2-{4-[(3-Chlorophenyl)methyl]piperazin-1-yl}pyridine-3-carboxylic acid
CID 45423396
MK-2295
CID 126961388
6-Methyl-2-(2-phenyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)pyridine-3-carboxylic acid
CID 56757920
6-[(3R)-4-[2-(dimethylamino)-6-(4-fluorophenyl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11510705
6-[4-[6-(4-Fluoropiperidin-1-yl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11526155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[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-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid (CID 66839004) is 5-chloro-6-[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-[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-[4-[6-(5-chloro-3-pyridinyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carboxylic acid is CC1CN(c2ncc(C(=O)O)cc2Cl)CCN1c1cc(-c2cncc(Cl)c2)nc(N2CCCC2C)n1.
What is the InChIKey of 5-chloro-6-[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-UHFFFAOYSA-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).
What are the key properties of 5-chloro-6-[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-[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-[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 66839004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).