2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine

C27H32F2N10O2S — CID 167425816

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
SMILESCn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCCC(NCC(F)F)C2)n1
InChIInChI=1S/C27H32F2N10O2S/c1-38-10-8-22(37-38)21-14-32-26(12-23(21)34-19-4-2-3-18(11-19)31-15-24(28)29)35-25-7-9-30-27(36-25)17-13-33-39(16-17)42(40,41)20-5-6-20/h7-10,12-14,16,18-20,24,31H,2-6,11,15H2,1H3,(H2,30,32,34,35,36)
InChIKeyYMZDNZPSDNPZMQ-UHFFFAOYSA-N
MW598.68 g/mol
LogP3.80
Rot. Bonds11

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine (PubChem CID 167425816) has the molecular formula C27H32F2N10O2S and a molecular weight of 598.68 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
PubChem CID167425816
Molecular FormulaC27H32F2N10O2S
Molecular Weight598.68 g/mol
Exact Mass598.24
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
SMILESCn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCCC(NCC(F)F)C2)n1
InChIInChI=1S/C27H32F2N10O2S/c1-38-10-8-22(37-38)21-14-32-26(12-23(21)34-19-4-2-3-18(11-19)31-15-24(28)29)35-25-7-9-30-27(36-25)17-13-33-39(16-17)42(40,41)20-5-6-20/h7-10,12-14,16,18-20,24,31H,2-6,11,15H2,1H3,(H2,30,32,34,35,36)
InChIKeyYMZDNZPSDNPZMQ-UHFFFAOYSA-N
XLogP3.80
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.68
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine (CID 167425816) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine is Cn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCCC(NCC(F)F)C2)n1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?
The InChIKey is YMZDNZPSDNPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N10O2S/c1-38-10-8-22(37-38)21-14-32-26(12-23(21)34-19-4-2-3-18(11-19)31-15-24(28)29)35-25-7-9-30-27(36-25)17-13-33-39(16-17)42(40,41)20-5-6-20/h7-10,12-14,16,18-20,24,31H,2-6,11,15H2,1H3,(H2,30,32,34,35,36).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine has a molecular weight of 598.68 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine is sourced from PubChem (CID 167425816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).