N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

C24H25F2N7 — CID 134440001

IUPACN-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C24H25F2N7/c1-14-10-15(2)33(30-14)21-11-20(27-13-28-21)29-24-16(3)22(31-32(24)12-17-4-5-17)18-6-8-19(9-7-18)23(25)26/h6-11,13,17,23H,4-5,12H2,1-3H3,(H,27,28,29)
InChIKeyWCVHYDOKDYQUGJ-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.54
Rot. Bonds7

About N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine

N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (PubChem CID 134440001) has the molecular formula C24H25F2N7 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
PubChem CID134440001
Molecular FormulaC24H25F2N7
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine
SMILESCc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)n1
InChIInChI=1S/C24H25F2N7/c1-14-10-15(2)33(30-14)21-11-20(27-13-28-21)29-24-16(3)22(31-32(24)12-17-4-5-17)18-6-8-19(9-7-18)23(25)26/h6-11,13,17,23H,4-5,12H2,1-3H3,(H,27,28,29)
InChIKeyWCVHYDOKDYQUGJ-UHFFFAOYSA-N
XLogP5.54
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine (CID 134440001) is N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is Cc1cc(C)n(-c2cc(Nc3c(C)c(-c4ccc(C(F)F)cc4)nn3CC3CC3)ncn2)n1.
What is the InChIKey of N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
The InChIKey is WCVHYDOKDYQUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7/c1-14-10-15(2)33(30-14)21-11-20(27-13-28-21)29-24-16(3)22(31-32(24)12-17-4-5-17)18-6-8-19(9-7-18)23(25)26/h6-11,13,17,23H,4-5,12H2,1-3H3,(H,27,28,29).
What are the key properties of N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine?
N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine has a molecular weight of 449.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyclopropylmethyl)-3-[4-(difluoromethyl)phenyl]-4-methylpyrazol-5-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 134440001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).