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

C28H33F3N10O2S — CID 167425699

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NCC4CCC(NCCF)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C28H33F3N10O2S/c29-9-11-32-20-3-1-18(2-4-20)14-34-24-13-26(35-16-22(24)23-8-12-40(39-23)28(30)31)37-25-7-10-33-27(38-25)19-15-36-41(17-19)44(42,43)21-5-6-21/h7-8,10,12-13,15-18,20-21,28,32H,1-6,9,11,14H2,(H2,33,34,35,37,38)
InChIKeyJZFJPHATBKUXOI-UHFFFAOYSA-N
MW630.70 g/mol
LogP4.61
Rot. Bonds13

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine (PubChem CID 167425699) has the molecular formula C28H33F3N10O2S and a molecular weight of 630.70 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine
PubChem CID167425699
Molecular FormulaC28H33F3N10O2S
Molecular Weight630.70 g/mol
Exact Mass630.25
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NCC4CCC(NCCF)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C28H33F3N10O2S/c29-9-11-32-20-3-1-18(2-4-20)14-34-24-13-26(35-16-22(24)23-8-12-40(39-23)28(30)31)37-25-7-10-33-27(38-25)19-15-36-41(17-19)44(42,43)21-5-6-21/h7-8,10,12-13,15-18,20-21,28,32H,1-6,9,11,14H2,(H2,33,34,35,37,38)
InChIKeyJZFJPHATBKUXOI-UHFFFAOYSA-N
XLogP4.61
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine (CID 167425699) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NCC4CCC(NCCF)CC4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine?
The InChIKey is JZFJPHATBKUXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N10O2S/c29-9-11-32-20-3-1-18(2-4-20)14-34-24-13-26(35-16-22(24)23-8-12-40(39-23)28(30)31)37-25-7-10-33-27(38-25)19-15-36-41(17-19)44(42,43)21-5-6-21/h7-8,10,12-13,15-18,20-21,28,32H,1-6,9,11,14H2,(H2,33,34,35,37,38).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine has a molecular weight of 630.70 g/mol, XLogP of 4.61, 13 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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[[4-(2-fluoroethylamino)cyclohexyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 167425699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).