1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone

C15H22ClN5O — CID 172590692

IUPAC1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(Cl)c(C3CCNC3)n2)CC1
InChIInChI=1S/C15H22ClN5O/c1-10(22)21-6-3-12(4-7-21)19-15-18-9-13(16)14(20-15)11-2-5-17-8-11/h9,11-12,17H,2-8H2,1H3,(H,18,19,20)
InChIKeyBIBCRRJHVANHQK-UHFFFAOYSA-N
MW323.83 g/mol
LogP1.63
Rot. Bonds3

About 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone

1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone (PubChem CID 172590692) has the molecular formula C15H22ClN5O and a molecular weight of 323.83 g/mol. Its IUPAC name is 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone
PubChem CID172590692
Molecular FormulaC15H22ClN5O
Molecular Weight323.83 g/mol
Exact Mass323.15
IUPAC Name1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2ncc(Cl)c(C3CCNC3)n2)CC1
InChIInChI=1S/C15H22ClN5O/c1-10(22)21-6-3-12(4-7-21)19-15-18-9-13(16)14(20-15)11-2-5-17-8-11/h9,11-12,17H,2-8H2,1H3,(H,18,19,20)
InChIKeyBIBCRRJHVANHQK-UHFFFAOYSA-N
XLogP1.63
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.83
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[5-chloro-4-[1-(4-fluorobenzoyl)pyrrolidin-3-yl]pyrimidin-2-yl]amino]piperidin-1-yl]ethanone
CID 172590071
5-chloro-4-N-methyl-2-N-pyrrolidin-3-ylpyrimidine-2,4-diamine
CID 175114467
2-[(1-acetylpiperidin-4-yl)amino]-6-(2-chlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 23551756
1-[4-(2,4,6-trichloroanilino)piperidin-1-yl]ethanone
CID 43773654
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
1-[4-(4-bromo-2,6-dichloroanilino)piperidin-1-yl]ethanone
CID 43773718
1-[4-[[5-chloro-4-(3-phenylphenyl)pyrimidin-2-yl]amino]piperidin-1-yl]propan-1-one
CID 172590781
(3R)-3-[(5-chloro-4-cyclopropyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175353031
1-[4-[2-(cycloheptylamino)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254645
1-[5-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 118390098
6-(2-chlorophenyl)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;dichloromethane;methyl 4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 160650065

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone (CID 172590692) is 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2ncc(Cl)c(C3CCNC3)n2)CC1.
What is the InChIKey of 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
The InChIKey is BIBCRRJHVANHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN5O/c1-10(22)21-6-3-12(4-7-21)19-15-18-9-13(16)14(20-15)11-2-5-17-8-11/h9,11-12,17H,2-8H2,1H3,(H,18,19,20).
What are the key properties of 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone?
1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone has a molecular weight of 323.83 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chloro-4-pyrrolidin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 172590692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).