N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine

C24H31F2N7O2 — CID 175903056

IUPACN-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine
SMILESCCc1nc(-c2cnn(C)c2CNc2nccc(OCC(C)(F)F)n2)ncc1OC1CCCCC1
InChIInChI=1S/C24H31F2N7O2/c1-4-18-20(35-16-8-6-5-7-9-16)14-28-22(31-18)17-12-30-33(3)19(17)13-29-23-27-11-10-21(32-23)34-15-24(2,25)26/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,27,29,32)
InChIKeyYBQRIHYQUHZYPJ-UHFFFAOYSA-N
MW487.56 g/mol
LogP4.59
Rot. Bonds10

About N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine

N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine (PubChem CID 175903056) has the molecular formula C24H31F2N7O2 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine
PubChem CID175903056
Molecular FormulaC24H31F2N7O2
Molecular Weight487.56 g/mol
Exact Mass487.25
IUPAC NameN-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine
SMILESCCc1nc(-c2cnn(C)c2CNc2nccc(OCC(C)(F)F)n2)ncc1OC1CCCCC1
InChIInChI=1S/C24H31F2N7O2/c1-4-18-20(35-16-8-6-5-7-9-16)14-28-22(31-18)17-12-30-33(3)19(17)13-29-23-27-11-10-21(32-23)34-15-24(2,25)26/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,27,29,32)
InChIKeyYBQRIHYQUHZYPJ-UHFFFAOYSA-N
XLogP4.59
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine?
The IUPAC name of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine (CID 175903056) is N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine?
The canonical SMILES for N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine is CCc1nc(-c2cnn(C)c2CNc2nccc(OCC(C)(F)F)n2)ncc1OC1CCCCC1.
What is the InChIKey of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine?
The InChIKey is YBQRIHYQUHZYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N7O2/c1-4-18-20(35-16-8-6-5-7-9-16)14-28-22(31-18)17-12-30-33(3)19(17)13-29-23-27-11-10-21(32-23)34-15-24(2,25)26/h10-12,14,16H,4-9,13,15H2,1-3H3,(H,27,29,32).
What are the key properties of N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine?
N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine has a molecular weight of 487.56 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-cyclohexyloxy-4-ethylpyrimidin-2-yl)-1-methylpyrazol-5-yl]methyl]-4-(2,2-difluoropropoxy)pyrimidin-2-amine is sourced from PubChem (CID 175903056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).