(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone

C21H21ClN6O — CID 118024502

IUPAC(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C21H21ClN6O/c22-18-13-25-21(27-19(18)15-2-1-9-24-12-15)26-17-7-10-28(11-8-17)20(29)14-3-5-16(23)6-4-14/h1-6,9,12-13,17H,7-8,10-11,23H2,(H,25,26,27)
InChIKeyYEMKYAYDNNENNW-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.49
Rot. Bonds4

About (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone

(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone (PubChem CID 118024502) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
PubChem CID118024502
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC Name(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
SMILESNc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccnc4)n3)CC2)cc1
InChIInChI=1S/C21H21ClN6O/c22-18-13-25-21(27-19(18)15-2-1-9-24-12-15)26-17-7-10-28(11-8-17)20(29)14-3-5-16(23)6-4-14/h1-6,9,12-13,17H,7-8,10-11,23H2,(H,25,26,27)
InChIKeyYEMKYAYDNNENNW-UHFFFAOYSA-N
XLogP3.49
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-aminophenyl)-[4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 122542085
[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
CID 118024247
[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone
CID 118025291
1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781
tert-butyl N-[(1R,3S)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160585525
4-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
CID 11682758
[3-[5-chloro-2-(cyclohexylamino)pyrimidin-4-yl]-2,5-dihydropyrrol-1-yl]-(4-fluorophenyl)methanone
CID 172590416
N-[4-[4-[[5-chloro-4-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 154046658
1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172590071
5-chloro-N-(1-methylpiperidin-4-yl)-4-(3-phenylphenyl)pyrimidin-2-amine
CID 172591042
N-[1-(2-pyridin-3-ylpyrimidine-5-carbonyl)piperidin-4-yl]methanesulfonamide
CID 72890935
N-[1-(4-phenylbenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
CID 108557355

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The IUPAC name of (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone (CID 118024502) is (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone.
What is the SMILES notation for (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The canonical SMILES for (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone is Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cccnc4)n3)CC2)cc1.
What is the InChIKey of (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
The InChIKey is YEMKYAYDNNENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c22-18-13-25-21(27-19(18)15-2-1-9-24-12-15)26-17-7-10-28(11-8-17)20(29)14-3-5-16(23)6-4-14/h1-6,9,12-13,17H,7-8,10-11,23H2,(H,25,26,27).
What are the key properties of (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone?
(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone has a molecular weight of 408.89 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone is sourced from PubChem (CID 118024502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).