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

C23H23F2N7S — CID 121357892

IUPACN-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1
InChIInChI=1S/C23H23F2N7S/c1-14-30-31-22(33-14)19-12-26-20(29-21(19)28-18-6-8-23(24,25)9-7-18)16-5-3-4-15(10-16)17-11-27-32(2)13-17/h3-5,10-13,18H,6-9H2,1-2H3,(H,26,28,29)
InChIKeyXWSYCQVZTJNFLP-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.36
Rot. Bonds5

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

N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (PubChem CID 121357892) has the molecular formula C23H23F2N7S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
PubChem CID121357892
Molecular FormulaC23H23F2N7S
Molecular Weight467.55 g/mol
Exact Mass467.17
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1
InChIInChI=1S/C23H23F2N7S/c1-14-30-31-22(33-14)19-12-26-20(29-21(19)28-18-6-8-23(24,25)9-7-18)16-5-3-4-15(10-16)17-11-27-32(2)13-17/h3-5,10-13,18H,6-9H2,1-2H3,(H,26,28,29)
InChIKeyXWSYCQVZTJNFLP-UHFFFAOYSA-N
XLogP5.36
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)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)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (CID 121357892) is N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(F)(F)CC2)s1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The InChIKey is XWSYCQVZTJNFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7S/c1-14-30-31-22(33-14)19-12-26-20(29-21(19)28-18-6-8-23(24,25)9-7-18)16-5-3-4-15(10-16)17-11-27-32(2)13-17/h3-5,10-13,18H,6-9H2,1-2H3,(H,26,28,29).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine has a molecular weight of 467.55 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 121357892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).