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

C27H31F2N9O2S — CID 167425679

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
SMILESCn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NCC2CCC(C(F)F)CC2)n1
InChIInChI=1S/C27H31F2N9O2S/c1-37-11-9-22(36-37)21-15-32-25(12-23(21)31-13-17-2-4-18(5-3-17)26(28)29)34-24-8-10-30-27(35-24)19-14-33-38(16-19)41(39,40)20-6-7-20/h8-12,14-18,20,26H,2-7,13H2,1H3,(H2,30,31,32,34,35)
InChIKeyOHBNIEBVTACDMR-UHFFFAOYSA-N
MW583.67 g/mol
LogP4.70
Rot. Bonds10

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine (PubChem CID 167425679) has the molecular formula C27H31F2N9O2S and a molecular weight of 583.67 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
PubChem CID167425679
Molecular FormulaC27H31F2N9O2S
Molecular Weight583.67 g/mol
Exact Mass583.23
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine
SMILESCn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NCC2CCC(C(F)F)CC2)n1
InChIInChI=1S/C27H31F2N9O2S/c1-37-11-9-22(36-37)21-15-32-25(12-23(21)31-13-17-2-4-18(5-3-17)26(28)29)34-24-8-10-30-27(35-24)19-14-33-38(16-19)41(39,40)20-6-7-20/h8-12,14-18,20,26H,2-7,13H2,1H3,(H2,30,31,32,34,35)
InChIKeyOHBNIEBVTACDMR-UHFFFAOYSA-N
XLogP4.70
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-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-[[4-(difluoromethyl)cyclohexyl]methyl]-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-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine (CID 167425679) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-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-[[4-(difluoromethyl)cyclohexyl]methyl]-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-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine is Cn1ccc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NCC2CCC(C(F)F)CC2)n1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?
The InChIKey is OHBNIEBVTACDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N9O2S/c1-37-11-9-22(36-37)21-15-32-25(12-23(21)31-13-17-2-4-18(5-3-17)26(28)29)34-24-8-10-30-27(35-24)19-14-33-38(16-19)41(39,40)20-6-7-20/h8-12,14-18,20,26H,2-7,13H2,1H3,(H2,30,31,32,34,35).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine has a molecular weight of 583.67 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(difluoromethyl)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)pyridine-2,4-diamine is sourced from PubChem (CID 167425679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).