(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone

C21H22ClN7O — CID 110267193

IUPAC(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCNc1cc(Nc2nccc(C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)ncn1
InChIInChI=1S/C21H22ClN7O/c1-23-18-11-19(26-13-25-18)28-21-24-9-8-17(27-21)15-3-2-10-29(12-15)20(30)14-4-6-16(22)7-5-14/h4-9,11,13,15H,2-3,10,12H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyJERAFUNVMNEUGY-UHFFFAOYSA-N
MW423.91 g/mol
LogP3.73
Rot. Bonds5

About (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone (PubChem CID 110267193) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
PubChem CID110267193
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
SMILESCNc1cc(Nc2nccc(C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)ncn1
InChIInChI=1S/C21H22ClN7O/c1-23-18-11-19(26-13-25-18)28-21-24-9-8-17(27-21)15-3-2-10-29(12-15)20(30)14-4-6-16(22)7-5-14/h4-9,11,13,15H,2-3,10,12H2,1H3,(H2,23,24,25,26,27,28)
InChIKeyJERAFUNVMNEUGY-UHFFFAOYSA-N
XLogP3.73
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110267189
(5-fluoro-3-methyl-1H-indol-2-yl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone
CID 110089743
6-N-methyl-4-N-[4-[(3S)-1-(quinoxalin-6-ylmethyl)piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 95837918
4-N-[4-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-yl]-6-N-methylpyrimidine-4,6-diamine
CID 124945204
6-N-methyl-4-N-[4-[(3S)-piperidin-3-yl]pyrimidin-2-yl]pyrimidine-4,6-diamine
CID 124957141
(6-chloro-3-pyridinyl)-[(3R)-3-[2-(3-methylanilino)pyrimidin-4-yl]piperidin-1-yl]methanone
CID 95094419
[(3S)-3-[2-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 95837440
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
phenyl-[3-[2-(pyridin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252094
[(3R)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 125007244
phenyl-[3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 127252097
4-[(3S)-3-[2-(2-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094500

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone (CID 110267193) is (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone is CNc1cc(Nc2nccc(C3CCCN(C(=O)c4ccc(Cl)cc4)C3)n2)ncn1.
What is the InChIKey of (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is JERAFUNVMNEUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-23-18-11-19(26-13-25-18)28-21-24-9-8-17(27-21)15-3-2-10-29(12-15)20(30)14-4-6-16(22)7-5-14/h4-9,11,13,15H,2-3,10,12H2,1H3,(H2,23,24,25,26,27,28).
What are the key properties of (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 423.91 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[2-[[6-(methylamino)pyrimidin-4-yl]amino]pyrimidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110267193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).