[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone

C22H30N6O2 — CID 124910301

IUPAC[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C22H30N6O2/c1-15-13-16(15)21(30)28-10-4-5-19(28)20-17(14-27(25-20)11-12-29)18-6-7-23-22(24-18)26-8-2-3-9-26/h6-7,14-16,19,29H,2-5,8-13H2,1H3/t15-,16-,19+/m1/s1
InChIKeyLLGHVNXKGAKKAO-MDZRGWNJSA-N
MW410.52 g/mol
LogP2.25
Rot. Bonds6

About [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone

[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone (PubChem CID 124910301) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
PubChem CID124910301
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
SMILESC[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1
InChIInChI=1S/C22H30N6O2/c1-15-13-16(15)21(30)28-10-4-5-19(28)20-17(14-27(25-20)11-12-29)18-6-7-23-22(24-18)26-8-2-3-9-26/h6-7,14-16,19,29H,2-5,8-13H2,1H3/t15-,16-,19+/m1/s1
InChIKeyLLGHVNXKGAKKAO-MDZRGWNJSA-N
XLogP2.25
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 92566736
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(3-methoxyphenyl)-[2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
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2-hydroxy-1-[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
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(2S)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
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2-(2-methoxyphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566763
2-(3-fluorophenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]ethanone
CID 92566757
2-[5-[(2R)-1-(oxan-4-yl)pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol
CID 92577902
2-(3-methylphenyl)-1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560656
2-(3-methylphenyl)-1-[(2R)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 92560655

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone?
The IUPAC name of [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone (CID 124910301) is [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone.
What is the SMILES notation for [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone?
The canonical SMILES for [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone is C[C@@H]1C[C@H]1C(=O)N1CCC[C@H]1c1nn(CCO)cc1-c1ccnc(N2CCCC2)n1.
What is the InChIKey of [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone?
The InChIKey is LLGHVNXKGAKKAO-MDZRGWNJSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15-13-16(15)21(30)28-10-4-5-19(28)20-17(14-27(25-20)11-12-29)18-6-7-23-22(24-18)26-8-2-3-9-26/h6-7,14-16,19,29H,2-5,8-13H2,1H3/t15-,16-,19+/m1/s1.
What are the key properties of [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone?
[(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone has a molecular weight of 410.52 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[1-(2-hydroxyethyl)-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone is sourced from PubChem (CID 124910301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).