1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone

C27H37N5O2 — CID 124971988

IUPAC1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
SMILESCNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)n1
InChIInChI=1S/C27H37N5O2/c1-20-17-22(28-4)30-24(29-20)27(3)11-8-14-32(19-27)25(34)26(2)12-15-31(16-13-26)23(33)18-21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16,18-19H2,1-4H3,(H,28,29,30)/t27-/m0/s1
InChIKeyJZZQAKDXFPGSLO-MHZLTWQESA-N
MW463.63 g/mol
LogP3.58
Rot. Bonds5

About 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone

1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 124971988) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
PubChem CID124971988
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
SMILESCNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)n1
InChIInChI=1S/C27H37N5O2/c1-20-17-22(28-4)30-24(29-20)27(3)11-8-14-32(19-27)25(34)26(2)12-15-31(16-13-26)23(33)18-21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16,18-19H2,1-4H3,(H,28,29,30)/t27-/m0/s1
InChIKeyJZZQAKDXFPGSLO-MHZLTWQESA-N
XLogP3.58
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methoxy-3-(pyridin-3-ylmethylamino)phenyl]-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 110151212
(4-benzyloxan-4-yl)-[3-[4-(dimethylamino)-6-methylpyrimidin-2-yl]-3-methylpiperidin-1-yl]methanone
CID 110148820
1-[4-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-4-methylpiperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110148907
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823
1-[2-[3-[3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110151535
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(4-acetyl-3-phenylpiperazine-1-carbonyl)-4-methylpiperidin-1-yl]-2-phenylethanone
CID 110151376
2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-1-[(3R)-3-methyl-3-phenylpiperidin-1-yl]ethanone
CID 97148684
2-[1-(2-benzyl-1-methylpyrrolidine-2-carbonyl)-4-methylpiperidin-4-yl]-N,6-dimethylpyrimidine-4-carboxamide
CID 110150537
3-hydroxy-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 146130229
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-(3-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)-2-phenylethanone
CID 134790728

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone (CID 124971988) is 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone is CNc1cc(C)nc([C@@]2(C)CCCN(C(=O)C3(C)CCN(C(=O)Cc4ccccc4)CC3)C2)n1.
What is the InChIKey of 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is JZZQAKDXFPGSLO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H37N5O2/c1-20-17-22(28-4)30-24(29-20)27(3)11-8-14-32(19-27)25(34)26(2)12-15-31(16-13-26)23(33)18-21-9-6-5-7-10-21/h5-7,9-10,17H,8,11-16,18-19H2,1-4H3,(H,28,29,30)/t27-/m0/s1.
What are the key properties of 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone?
1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 463.63 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-4-[(3S)-3-methyl-3-[4-methyl-6-(methylamino)pyrimidin-2-yl]piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 124971988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).