[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone

C21H30N6O2 — CID 124818475

IUPAC[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
SMILESCO[C@@H]1CCC[C@H](C(=O)N2CCC[C@H]2c2[nH]ncc2-c2ccnc(N(C)C)n2)C1
InChIInChI=1S/C21H30N6O2/c1-26(2)21-22-10-9-17(24-21)16-13-23-25-19(16)18-8-5-11-27(18)20(28)14-6-4-7-15(12-14)29-3/h9-10,13-15,18H,4-8,11-12H2,1-3H3,(H,23,25)/t14-,15+,18-/m0/s1
InChIKeyQVUJKCQDGHPWMF-DAYGRLMNSA-N
MW398.51 g/mol
LogP2.80
Rot. Bonds5

About [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone

[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone (PubChem CID 124818475) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
PubChem CID124818475
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
SMILESCO[C@@H]1CCC[C@H](C(=O)N2CCC[C@H]2c2[nH]ncc2-c2ccnc(N(C)C)n2)C1
InChIInChI=1S/C21H30N6O2/c1-26(2)21-22-10-9-17(24-21)16-13-23-25-19(16)18-8-5-11-27(18)20(28)14-6-4-7-15(12-14)29-3/h9-10,13-15,18H,4-8,11-12H2,1-3H3,(H,23,25)/t14-,15+,18-/m0/s1
InChIKeyQVUJKCQDGHPWMF-DAYGRLMNSA-N
XLogP2.80
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone with MolForge

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Related Compounds

1-[2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methoxy-3-methylphenyl)ethanone
CID 110236688
1-[4-[(2R)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 92550783
(3-methoxyphenyl)-[(2R)-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
CID 92599438
3-phenyl-1-[2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]propan-1-one
CID 110236140
1-[(2R)-2-[2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 95730771
cyclohexyl-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 110218063
2-(azepan-1-yl)-1-[2-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 110268780
[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 92611267
[2-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 110268744
7-(cyclopropanecarbonyl)-2-[(2S)-1-[(1R,3R)-3-methoxycyclohexanecarbonyl]piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137072632
5-ethyl-2-[(2S)-1-[(1R,3S)-3-methoxycyclohexanecarbonyl]pyrrolidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98061971
(2,6-dimethoxyphenyl)-[2-(4-pyridin-4-yl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 110224881

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
The IUPAC name of [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone (CID 124818475) is [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone.
What is the SMILES notation for [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
The canonical SMILES for [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone is CO[C@@H]1CCC[C@H](C(=O)N2CCC[C@H]2c2[nH]ncc2-c2ccnc(N(C)C)n2)C1.
What is the InChIKey of [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
The InChIKey is QVUJKCQDGHPWMF-DAYGRLMNSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-26(2)21-22-10-9-17(24-21)16-13-23-25-19(16)18-8-5-11-27(18)20(28)14-6-4-7-15(12-14)29-3/h9-10,13-15,18H,4-8,11-12H2,1-3H3,(H,23,25)/t14-,15+,18-/m0/s1.
What are the key properties of [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone?
[(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone has a molecular weight of 398.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone is sourced from PubChem (CID 124818475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).