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

C25H29N7O2S2 — CID 146698051

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1
InChIInChI=1S/C25H29N7O2S2/c1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34/h4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29)
InChIKeyQQAYMWIPSXKJMZ-UHFFFAOYSA-N
MW523.69 g/mol
LogP4.39
Rot. Bonds7

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

2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (PubChem CID 146698051) has the molecular formula C25H29N7O2S2 and a molecular weight of 523.69 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
PubChem CID146698051
Molecular FormulaC25H29N7O2S2
Molecular Weight523.69 g/mol
Exact Mass523.18
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1
InChIInChI=1S/C25H29N7O2S2/c1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34/h4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29)
InChIKeyQQAYMWIPSXKJMZ-UHFFFAOYSA-N
XLogP4.39
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.69
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-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

Related Compounds

N-[(1,1-dioxothian-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 66598125
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
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
N-[(3-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357904
N-[(4-fluoro-1-methylsulfonylpiperidin-4-yl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357907
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-piperidin-3-ylpyrimidin-4-amine
CID 121347708
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
CID 121347733
Isopropyl-[2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-5-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrimidin-4-yl]-amine
CID 121347765
Trans N-(3-{5-(1-Methyl-1H-pyrazol-4-yl)-2-[3-(1-methyl-1H-pyrazol-4-yl)-phenyl]-pyrimidin-4-ylamino}-cyclobutylmethyl)-methanesulfonamide
CID 121347790
N-[3-(aminomethyl)cyclobutyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121347852
N-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357737
N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357738

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (CID 146698051) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCC(CS(C)(=O)=O)CC2)s1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The InChIKey is QQAYMWIPSXKJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S2/c1-16-30-31-25(35-16)22-13-26-23(19-6-4-5-18(11-19)20-12-27-32(2)14-20)29-24(22)28-21-9-7-17(8-10-21)15-36(3,33)34/h4-6,11-14,17,21H,7-10,15H2,1-3H3,(H,26,28,29).
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine has a molecular weight of 523.69 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-N-[4-(methylsulfonylmethyl)cyclohexyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 146698051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).