[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone

C27H33N5O — CID 95814462

IUPAC[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)c1
InChIInChI=1S/C27H33N5O/c1-18-8-6-9-21(12-18)14-22-13-19(2)29-25(15-22)23-10-7-11-32(17-23)26(33)24-16-28-27(31(4)5)30-20(24)3/h6,8-9,12-13,15-16,23H,7,10-11,14,17H2,1-5H3/t23-/m0/s1
InChIKeyRXEQVEFJPFGQKV-QHCPKHFHSA-N
MW443.60 g/mol
LogP4.47
Rot. Bonds5

About [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone

[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 95814462) has the molecular formula C27H33N5O and a molecular weight of 443.60 g/mol. Its IUPAC name is [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
PubChem CID95814462
Molecular FormulaC27H33N5O
Molecular Weight443.60 g/mol
Exact Mass443.27
IUPAC Name[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)c1
InChIInChI=1S/C27H33N5O/c1-18-8-6-9-21(12-18)14-22-13-19(2)29-25(15-22)23-10-7-11-32(17-23)26(33)24-16-28-27(31(4)5)30-20(24)3/h6,8-9,12-13,15-16,23H,7,10-11,14,17H2,1-5H3/t23-/m0/s1
InChIKeyRXEQVEFJPFGQKV-QHCPKHFHSA-N
XLogP4.47
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-dimethylpyrazol-4-yl)-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone
CID 95814280
1-[4-[(3R)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 95816466
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
1-[(3R)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95816388
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
(2-amino-4-methylpyrimidin-5-yl)-[3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 110252665
N-[2-[(3R)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 95816474
[2-(dimethylamino)-6-methylpyrimidin-4-yl]-[3-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]methanone
CID 110252773
[3-[4-[(3-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110252560
[3-(4-benzyl-6-methyl-2-pyridinyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110253819
2-(dimethylamino)-7-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 92594985
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 95814462) is [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone is Cc1cccc(Cc2cc(C)nc([C@H]3CCCN(C(=O)c4cnc(N(C)C)nc4C)C3)c2)c1.
What is the InChIKey of [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is RXEQVEFJPFGQKV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33N5O/c1-18-8-6-9-21(12-18)14-22-13-19(2)29-25(15-22)23-10-7-11-32(17-23)26(33)24-16-28-27(31(4)5)30-20(24)3/h6,8-9,12-13,15-16,23H,7,10-11,14,17H2,1-5H3/t23-/m0/s1.
What are the key properties of [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone?
[2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 443.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-methylpyrimidin-5-yl]-[(3S)-3-[6-methyl-4-[(3-methylphenyl)methyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95814462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).