(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone

C30H44N6O — CID 10413811

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCCNC3)[C@@H](C)C2)CC1
InChIInChI=1S/C30H44N6O/c1-22-20-35(17-18-36(22)28(25-9-6-5-7-10-25)26-11-8-14-31-19-26)30(4)12-15-34(16-13-30)29(37)27-23(2)32-21-33-24(27)3/h5-7,9-10,21-22,26,28,31H,8,11-20H2,1-4H3/t22-,26?,28?/m0/s1
InChIKeyYZBRQRXKSRXGKX-TTYFXYTGSA-N
MW504.72 g/mol
LogP3.84
Rot. Bonds5

About (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 10413811) has the molecular formula C30H44N6O and a molecular weight of 504.72 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID10413811
Molecular FormulaC30H44N6O
Molecular Weight504.72 g/mol
Exact Mass504.36
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCCNC3)[C@@H](C)C2)CC1
InChIInChI=1S/C30H44N6O/c1-22-20-35(17-18-36(22)28(25-9-6-5-7-10-25)26-11-8-14-31-19-26)30(4)12-15-34(16-13-30)29(37)27-23(2)32-21-33-24(27)3/h5-7,9-10,21-22,26,28,31H,8,11-20H2,1-4H3/t22-,26?,28?/m0/s1
InChIKeyYZBRQRXKSRXGKX-TTYFXYTGSA-N
XLogP3.84
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.72
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[4-[4-[(3-fluorophenyl)-pyrrolidin-3-ylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 142913154
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)-phenylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10460909
(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(R)-(1-ethylsulfonylpiperidin-4-yl)-phenylmethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]methanone
CID 10121394
[4-[4-[(R)-(1-cyclopropylsulfonylpyrrolidin-3-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 71105398
bromomethane;[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 11498592
[4-[(3R)-4-[(S)-(1-cyclopropylsulfonylpiperidin-4-yl)-(3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone;2-hydroxypropanoic acid
CID 11563906
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-(1-methylsulfonylpiperidin-4-yl)-thiophen-2-ylmethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10232143
[4-[(3S)-4-benzhydryl-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]-(2,6-dimethylphenyl)methanone
CID 10163740
4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylethyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 10189372
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 11587992
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
CID 10311881
(2,6-dimethylphenyl)-[4-methyl-4-[(3S)-3-methyl-4-[(1S)-1-pyridin-4-ylethyl]piperazin-1-yl]piperidin-1-yl]methanone
CID 10296634

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 10413811) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCN(C(c3ccccc3)C3CCCNC3)[C@@H](C)C2)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is YZBRQRXKSRXGKX-TTYFXYTGSA-N. The full InChI is InChI=1S/C30H44N6O/c1-22-20-35(17-18-36(22)28(25-9-6-5-7-10-25)26-11-8-14-31-19-26)30(4)12-15-34(16-13-30)29(37)27-23(2)32-21-33-24(27)3/h5-7,9-10,21-22,26,28,31H,8,11-20H2,1-4H3/t22-,26?,28?/m0/s1.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 504.72 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[(3S)-3-methyl-4-[(R)-phenyl(piperidin-3-yl)methyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10413811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).