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

C24H24F2N6S — CID 146245704

IUPACN-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(C4=CC(C)N=C4)c3)nc2NC2CCC(F)(F)CC2)s1
InChIInChI=1S/C24H24F2N6S/c1-14-10-18(12-27-14)16-4-3-5-17(11-16)21-28-13-20(23-32-31-15(2)33-23)22(30-21)29-19-6-8-24(25,26)9-7-19/h3-5,10-14,19H,6-9H2,1-2H3,(H,28,29,30)
InChIKeyIGXDCXARGGZVOW-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.82
Rot. Bonds5

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

N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (PubChem CID 146245704) has the molecular formula C24H24F2N6S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
PubChem CID146245704
Molecular FormulaC24H24F2N6S
Molecular Weight466.56 g/mol
Exact Mass466.18
IUPAC NameN-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine
SMILESCc1nnc(-c2cnc(-c3cccc(C4=CC(C)N=C4)c3)nc2NC2CCC(F)(F)CC2)s1
InChIInChI=1S/C24H24F2N6S/c1-14-10-18(12-27-14)16-4-3-5-17(11-16)21-28-13-20(23-32-31-15(2)33-23)22(30-21)29-19-6-8-24(25,26)9-7-19/h3-5,10-14,19H,6-9H2,1-2H3,(H,28,29,30)
InChIKeyIGXDCXARGGZVOW-UHFFFAOYSA-N
XLogP5.82
TPSA75.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-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-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine (CID 146245704) is N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-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-(2-methyl-2H-pyrrol-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-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is Cc1nnc(-c2cnc(-c3cccc(C4=CC(C)N=C4)c3)nc2NC2CCC(F)(F)CC2)s1.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
The InChIKey is IGXDCXARGGZVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6S/c1-14-10-18(12-27-14)16-4-3-5-17(11-16)21-28-13-20(23-32-31-15(2)33-23)22(30-21)29-19-6-8-24(25,26)9-7-19/h3-5,10-14,19H,6-9H2,1-2H3,(H,28,29,30).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine?
N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine has a molecular weight of 466.56 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-[3-(2-methyl-2H-pyrrol-4-yl)phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 146245704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).