2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde

C17H19F2N5O — CID 139300278

IUPAC2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C17H19F2N5O/c18-17(19)6-3-12(4-7-17)20-15-9-13(10-25)21-16(22-15)24-8-5-14(23-24)11-1-2-11/h5,8-12H,1-4,6-7H2,(H,20,21,22)
InChIKeyNRFRKDQYMFKQNT-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.34
Rot. Bonds5

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

2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde (PubChem CID 139300278) has the molecular formula C17H19F2N5O and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde
PubChem CID139300278
Molecular FormulaC17H19F2N5O
Molecular Weight347.37 g/mol
Exact Mass347.16
IUPAC Name2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1
InChIInChI=1S/C17H19F2N5O/c18-17(19)6-3-12(4-7-17)20-15-9-13(10-25)21-16(22-15)24-8-5-14(23-24)11-1-2-11/h5,8-12H,1-4,6-7H2,(H,20,21,22)
InChIKeyNRFRKDQYMFKQNT-UHFFFAOYSA-N
XLogP3.34
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

US9932325, Example 135
CID 132244708
2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine
CID 132206635
N-(4,4-difluorocyclohexyl)-6-methyl-2-(3-propan-2-ylpyrazol-1-yl)pyrimidin-4-amine
CID 132206655
2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-(1,4-oxazepan-4-yl)pyrimidin-4-amine
CID 132206767
2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-ethylpyrimidin-4-amine
CID 132206771
1-[1-[4-[(4,4-Difluorocyclohexyl)amino]-6-morpholin-4-ylpyrimidin-2-yl]pyrazol-3-yl]ethanone
CID 132206823
1-[6-[(3,3-Difluorocyclohexyl)amino]-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]ethanone
CID 132206844
2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
CID 132206990
4-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-2-amine
CID 132206991
6-cyclopropyl-2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)pyrimidin-4-amine
CID 132207060
2-[6-[(4,4-difluorocyclohexyl)amino]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
CID 132207152
2-(3-cyclopropylpyrazol-1-yl)-N-(4,4-difluorocyclohexyl)-6-morpholin-4-ylpyrimidin-4-amine
CID 132207215

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde (CID 139300278) is 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde is O=Cc1cc(NC2CCC(F)(F)CC2)nc(-n2ccc(C3CC3)n2)n1.
What is the InChIKey of 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde?
The InChIKey is NRFRKDQYMFKQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O/c18-17(19)6-3-12(4-7-17)20-15-9-13(10-25)21-16(22-15)24-8-5-14(23-24)11-1-2-11/h5,8-12H,1-4,6-7H2,(H,20,21,22).
What are the key properties of 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde?
2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde has a molecular weight of 347.37 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropylpyrazol-1-yl)-6-[(4,4-difluorocyclohexyl)amino]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 139300278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).