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

C28H36F2N10O2S — CID 175837891

IUPAC2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine
SMILESCn1ccc(C2=CNC(N)(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C=C2NCC2CCC(NCC(F)F)CC2)n1
InChIInChI=1S/C28H36F2N10O2S/c1-39-11-9-23(38-39)22-15-35-28(31,12-24(22)34-13-18-2-4-20(5-3-18)33-16-26(29)30)25-8-10-32-27(37-25)19-14-36-40(17-19)43(41,42)21-6-7-21/h8-12,14-15,17-18,20-21,26,33-35H,2-7,13,16,31H2,1H3
InChIKeyJPLIBIOMVKWQBK-UHFFFAOYSA-N
MW614.73 g/mol
LogP2.06
Rot. Bonds11

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

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine (PubChem CID 175837891) has the molecular formula C28H36F2N10O2S and a molecular weight of 614.73 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine.

Molecular Properties

Compound Name2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine
PubChem CID175837891
Molecular FormulaC28H36F2N10O2S
Molecular Weight614.73 g/mol
Exact Mass614.27
IUPAC Name2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine
SMILESCn1ccc(C2=CNC(N)(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C=C2NCC2CCC(NCC(F)F)CC2)n1
InChIInChI=1S/C28H36F2N10O2S/c1-39-11-9-23(38-39)22-15-35-28(31,12-24(22)34-13-18-2-4-20(5-3-18)33-16-26(29)30)25-8-10-32-27(37-25)19-14-36-40(17-19)43(41,42)21-6-7-21/h8-12,14-15,17-18,20-21,26,33-35H,2-7,13,16,31H2,1H3
InChIKeyJPLIBIOMVKWQBK-UHFFFAOYSA-N
XLogP2.06
TPSA157.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.73
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine?
The IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine (CID 175837891) is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine.
What is the SMILES notation for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine?
The canonical SMILES for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine is Cn1ccc(C2=CNC(N)(c3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)C=C2NCC2CCC(NCC(F)F)CC2)n1.
What is the InChIKey of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine?
The InChIKey is JPLIBIOMVKWQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N10O2S/c1-39-11-9-23(38-39)22-15-35-28(31,12-24(22)34-13-18-2-4-20(5-3-18)33-16-26(29)30)25-8-10-32-27(37-25)19-14-36-40(17-19)43(41,42)21-6-7-21/h8-12,14-15,17-18,20-21,26,33-35H,2-7,13,16,31H2,1H3.
What are the key properties of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine?
2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine has a molecular weight of 614.73 g/mol, XLogP of 2.06, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-(1-methylpyrazol-3-yl)-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175837891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).