(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide

C25H34N6O2 — CID 34307806

IUPAC(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)n1
InChIInChI=1S/C25H34N6O2/c1-18(2)23-26-19(3)16-22(28-23)29-12-14-30(15-13-29)24(32)20-8-7-11-31(17-20)25(33)27-21-9-5-4-6-10-21/h4-6,9-10,16,18,20H,7-8,11-15,17H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKeyCOBHGBHMQFOJLU-FQEVSTJZSA-N
MW450.59 g/mol
LogP3.50
Rot. Bonds4

About (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide

(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 34307806) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
PubChem CID34307806
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1cc(N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)n1
InChIInChI=1S/C25H34N6O2/c1-18(2)23-26-19(3)16-22(28-23)29-12-14-30(15-13-29)24(32)20-8-7-11-31(17-20)25(33)27-21-9-5-4-6-10-21/h4-6,9-10,16,18,20H,7-8,11-15,17H2,1-3H3,(H,27,33)/t20-/m0/s1
InChIKeyCOBHGBHMQFOJLU-FQEVSTJZSA-N
XLogP3.50
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[1-(furan-2-carbonyl)piperidin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 43043398
(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
[1-(benzenesulfonyl)piperidin-4-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 26953676
N-(3-chlorophenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734883
N-(4-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 30938906
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746
N-[4-(tert-butylcarbamoyl)phenyl]-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 55698461
[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 35190681
N-(2-methoxyphenyl)-4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 27734888
(4R)-1-(2-chlorophenyl)-4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 38711670
3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 84927779
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 42917862

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide (CID 34307806) is (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide is Cc1cc(N2CCN(C(=O)[C@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)nc(C(C)C)n1.
What is the InChIKey of (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is COBHGBHMQFOJLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-18(2)23-26-19(3)16-22(28-23)29-12-14-30(15-13-29)24(32)20-8-7-11-31(17-20)25(33)27-21-9-5-4-6-10-21/h4-6,9-10,16,18,20H,7-8,11-15,17H2,1-3H3,(H,27,33)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
(3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 450.59 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 34307806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).