N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C25H27F2N7 — CID 121357834

IUPACN-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCC(F)(F)CC4)n3)c2)cn1
InChIInChI=1S/C25H27F2N7/c1-33-15-20(12-30-33)18-4-3-5-19(10-18)23-29-14-22(21-13-31-34(2)16-21)24(32-23)28-11-17-6-8-25(26,27)9-7-17/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,28,29,32)
InChIKeyAAVYPFWLIYEXPD-UHFFFAOYSA-N
MW463.54 g/mol
LogP5.18
Rot. Bonds6

About N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357834) has the molecular formula C25H27F2N7 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357834
Molecular FormulaC25H27F2N7
Molecular Weight463.54 g/mol
Exact Mass463.23
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCC(F)(F)CC4)n3)c2)cn1
InChIInChI=1S/C25H27F2N7/c1-33-15-20(12-30-33)18-4-3-5-19(10-18)23-29-14-22(21-13-31-34(2)16-21)24(32-23)28-11-17-6-8-25(26,27)9-7-17/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,28,29,32)
InChIKeyAAVYPFWLIYEXPD-UHFFFAOYSA-N
XLogP5.18
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357834) is N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCC(F)(F)CC4)n3)c2)cn1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is AAVYPFWLIYEXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N7/c1-33-15-20(12-30-33)18-4-3-5-19(10-18)23-29-14-22(21-13-31-34(2)16-21)24(32-23)28-11-17-6-8-25(26,27)9-7-17/h3-5,10,12-17H,6-9,11H2,1-2H3,(H,28,29,32).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 463.54 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).