1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone

C18H21F2N5O — CID 139300254

IUPAC1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C18H21F2N5O/c1-11(26)15-10-16(21-13-4-7-18(19,20)8-5-13)23-17(22-15)25-9-6-14(24-25)12-2-3-12/h6,9-10,12-13H,2-5,7-8H2,1H3,(H,21,22,23)
InChIKeyBYPXLDHTAYZYJH-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.73
Rot. Bonds5

About 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone

1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone (PubChem CID 139300254) has the molecular formula C18H21F2N5O and a molecular weight of 361.40 g/mol. Its IUPAC name is 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone
PubChem CID139300254
Molecular FormulaC18H21F2N5O
Molecular Weight361.40 g/mol
Exact Mass361.17
IUPAC Name1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone
SMILESCC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C18H21F2N5O/c1-11(26)15-10-16(21-13-4-7-18(19,20)8-5-13)23-17(22-15)25-9-6-14(24-25)12-2-3-12/h6,9-10,12-13H,2-5,7-8H2,1H3,(H,21,22,23)
InChIKeyBYPXLDHTAYZYJH-UHFFFAOYSA-N
XLogP3.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone (CID 139300254) is 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone is CC(=O)c1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.
What is the InChIKey of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone?
The InChIKey is BYPXLDHTAYZYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O/c1-11(26)15-10-16(21-13-4-7-18(19,20)8-5-13)23-17(22-15)25-9-6-14(24-25)12-2-3-12/h6,9-10,12-13H,2-5,7-8H2,1H3,(H,21,22,23).
What are the key properties of 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone?
1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone has a molecular weight of 361.40 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]ethanone is sourced from PubChem (CID 139300254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).