5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid

C28H35N7O2 — CID 59168268

IUPAC5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccnc(C(C)C)c3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C28H35N7O2/c1-18(2)23-15-21(7-8-29-23)24-16-25(32-28(31-24)35-9-5-6-20(35)4)33-10-12-34(13-11-33)26-19(3)14-22(17-30-26)27(36)37/h7-8,14-18,20H,5-6,9-13H2,1-4H3,(H,36,37)
InChIKeyOPPCALWDGWVMHR-UHFFFAOYSA-N
MW501.64 g/mol
LogP4.38
Rot. Bonds6

About 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid

5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 59168268) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID59168268
Molecular FormulaC28H35N7O2
Molecular Weight501.64 g/mol
Exact Mass501.29
IUPAC Name5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccnc(C(C)C)c3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C28H35N7O2/c1-18(2)23-15-21(7-8-29-23)24-16-25(32-28(31-24)35-9-5-6-20(35)4)33-10-12-34(13-11-33)26-19(3)14-22(17-30-26)27(36)37/h7-8,14-18,20H,5-6,9-13H2,1-4H3,(H,36,37)
InChIKeyOPPCALWDGWVMHR-UHFFFAOYSA-N
XLogP4.38
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 59168268) is 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccnc(C(C)C)c3)nc(N3CCCC3C)n2)CC1.
What is the InChIKey of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is OPPCALWDGWVMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-18(2)23-15-21(7-8-29-23)24-16-25(32-28(31-24)35-9-5-6-20(35)4)33-10-12-34(13-11-33)26-19(3)14-22(17-30-26)27(36)37/h7-8,14-18,20H,5-6,9-13H2,1-4H3,(H,36,37).
What are the key properties of 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid?
5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 501.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)-6-(2-propan-2-yl-4-pyridinyl)pyrimidin-4-yl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59168268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).