2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine

C26H29F3N10O2S — CID 167425913

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCN(CCF)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C26H29F3N10O2S/c27-7-11-37-9-1-2-18(16-37)33-22-12-24(31-14-20(22)21-6-10-38(36-21)26(28)29)34-23-5-8-30-25(35-23)17-13-32-39(15-17)42(40,41)19-3-4-19/h5-6,8,10,12-15,18-19,26H,1-4,7,9,11,16H2,(H2,30,31,33,34,35)
InChIKeyCYNKGDLMNLTOHX-UHFFFAOYSA-N
MW602.65 g/mol
LogP3.92
Rot. Bonds11

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine (PubChem CID 167425913) has the molecular formula C26H29F3N10O2S and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]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-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine
PubChem CID167425913
Molecular FormulaC26H29F3N10O2S
Molecular Weight602.65 g/mol
Exact Mass602.21
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCN(CCF)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C26H29F3N10O2S/c27-7-11-37-9-1-2-18(16-37)33-22-12-24(31-14-20(22)21-6-10-38(36-21)26(28)29)34-23-5-8-30-25(35-23)17-13-32-39(15-17)42(40,41)19-3-4-19/h5-6,8,10,12-15,18-19,26H,1-4,7,9,11,16H2,(H2,30,31,33,34,35)
InChIKeyCYNKGDLMNLTOHX-UHFFFAOYSA-N
XLogP3.92
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-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]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]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-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine (CID 167425913) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]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-[1-(2-fluoroethyl)piperidin-3-yl]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-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCN(CCF)C4)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-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine?
The InChIKey is CYNKGDLMNLTOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N10O2S/c27-7-11-37-9-1-2-18(16-37)33-22-12-24(31-14-20(22)21-6-10-38(36-21)26(28)29)34-23-5-8-30-25(35-23)17-13-32-39(15-17)42(40,41)19-3-4-19/h5-6,8,10,12-15,18-19,26H,1-4,7,9,11,16H2,(H2,30,31,33,34,35).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-N-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine has a molecular weight of 602.65 g/mol, XLogP of 3.92, 11 rotatable bonds, 2 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-[1-(2-fluoroethyl)piperidin-3-yl]pyridine-2,4-diamine is sourced from PubChem (CID 167425913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).