6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide

C22H23ClN6O2 — CID 134798923

IUPAC6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCOc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3ccc(Cl)nc3)CC2)n1
InChIInChI=1S/C22H23ClN6O2/c1-31-18-5-3-2-4-17(18)27-20-8-11-24-22(28-20)29-12-9-16(10-13-29)26-21(30)15-6-7-19(23)25-14-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyIWAJXDAXUYEFSK-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.68
Rot. Bonds6

About 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide

6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 134798923) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID134798923
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide
SMILESCOc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3ccc(Cl)nc3)CC2)n1
InChIInChI=1S/C22H23ClN6O2/c1-31-18-5-3-2-4-17(18)27-20-8-11-24-22(28-20)29-12-9-16(10-13-29)26-21(30)15-6-7-19(23)25-14-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,26,30)(H,24,27,28)
InChIKeyIWAJXDAXUYEFSK-UHFFFAOYSA-N
XLogP3.68
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide (CID 134798923) is 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide is COc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3ccc(Cl)nc3)CC2)n1.
What is the InChIKey of 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is IWAJXDAXUYEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-31-18-5-3-2-4-17(18)27-20-8-11-24-22(28-20)29-12-9-16(10-13-29)26-21(30)15-6-7-19(23)25-14-15/h2-8,11,14,16H,9-10,12-13H2,1H3,(H,26,30)(H,24,27,28).
What are the key properties of 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide?
6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134798923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).