(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

C21H21ClN6O — CID 122349334

IUPAC(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ncn2)c1
InChIInChI=1S/C21H21ClN6O/c1-15-5-6-23-18(11-15)26-19-13-20(25-14-24-19)27-7-9-28(10-8-27)21(29)16-3-2-4-17(22)12-16/h2-6,11-14H,7-10H2,1H3,(H,23,24,25,26)
InChIKeyUHFGDHJQKCZEPY-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.54
Rot. Bonds4

About (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone

(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 122349334) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID122349334
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ccnc(Nc2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ncn2)c1
InChIInChI=1S/C21H21ClN6O/c1-15-5-6-23-18(11-15)26-19-13-20(25-14-24-19)27-7-9-28(10-8-27)21(29)16-3-2-4-17(22)12-16/h2-6,11-14H,7-10H2,1H3,(H,23,24,25,26)
InChIKeyUHFGDHJQKCZEPY-UHFFFAOYSA-N
XLogP3.54
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 122349598
(3-methylphenyl)-[4-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348910
4-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
CID 122349528
N-(4-chlorophenyl)-4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazine-1-carboxamide
CID 122349382
(3-chlorophenyl)-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840767
(2-methoxyphenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122349323
(4-chlorophenyl)-[4-[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122350169
2-(2,4-dichlorophenoxy)-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122349361
1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122349377
(3-bromophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 121064735
3-methyl-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 122349311
3,3,3-trifluoro-1-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122349602

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone (CID 122349334) is (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ccnc(Nc2cc(N3CCN(C(=O)c4cccc(Cl)c4)CC3)ncn2)c1.
What is the InChIKey of (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is UHFGDHJQKCZEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-15-5-6-23-18(11-15)26-19-13-20(25-14-24-19)27-7-9-28(10-8-27)21(29)16-3-2-4-17(22)12-16/h2-6,11-14H,7-10H2,1H3,(H,23,24,25,26).
What are the key properties of (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 408.89 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122349334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).