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

C27H30F4N10O2S — CID 167425854

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCC(NCC(F)F)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C27H30F4N10O2S/c28-23(29)14-33-17-2-1-3-18(10-17)36-22-11-25(34-13-20(22)21-7-9-40(39-21)27(30)31)37-24-6-8-32-26(38-24)16-12-35-41(15-16)44(42,43)19-4-5-19/h6-9,11-13,15,17-19,23,27,33H,1-5,10,14H2,(H2,32,34,36,37,38)
InChIKeyGQJLTFVTFDALFB-UHFFFAOYSA-N
MW634.66 g/mol
LogP4.66
Rot. Bonds12

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine (PubChem CID 167425854) has the molecular formula C27H30F4N10O2S and a molecular weight of 634.66 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-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine
PubChem CID167425854
Molecular FormulaC27H30F4N10O2S
Molecular Weight634.66 g/mol
Exact Mass634.22
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine
SMILESO=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCC(NCC(F)F)C4)c(-c4ccn(C(F)F)n4)cn3)n2)cn1
InChIInChI=1S/C27H30F4N10O2S/c28-23(29)14-33-17-2-1-3-18(10-17)36-22-11-25(34-13-20(22)21-7-9-40(39-21)27(30)31)37-24-6-8-32-26(38-24)16-12-35-41(15-16)44(42,43)19-4-5-19/h6-9,11-13,15,17-19,23,27,33H,1-5,10,14H2,(H2,32,34,36,37,38)
InChIKeyGQJLTFVTFDALFB-UHFFFAOYSA-N
XLogP4.66
TPSA144.54 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.66
LogP ≤ 54.66
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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine with MolForge

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Related Compounds

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 127045770
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
N-(3-(3-(9H-purin-6-yl)pyridin-2-ylamino)-2,4-difluorophenyl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 57343972
US11472791, Example 13
CID 155688685
US10450297, Example 314
CID 57584555
US10058550, Example 791.0
CID 122701751
N-(2-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)pyrimidin-4-yl)-1-isopropyl-2-methyl-1H-imidazo[4,5-c]pyridin-6-amine
CID 90183442
5-fluoro-4-(1-methyl-1H-pyrazol-3-yl)-N-(4-(3-(6-methylpyridin-3-yl)-1H-1,2,4-triazol-1-yl)phenyl)pyridin-2-amine
CID 54586476
3,3,3-trifluoro-N-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclohexyl]propane-1-sulfonamide
CID 155542427
N-[3-(7-{1-[1-(Benzylsulfonyl)piperidin-4-yl]-1H-pyrazol-4-yl}imidazo[1,2-b]pyridazin-3-yl)phenyl]-N'-(2,2,2-trifluoroethyl)urea
CID 57387666
US10450297, Example 28
CID 57584651
US10450297, Example 91
CID 57584765

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-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine (CID 167425854) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-[1-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine is O=S(=O)(C1CC1)n1cc(-c2nccc(Nc3cc(NC4CCCC(NCC(F)F)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]-4-N-[3-(2,2-difluoroethylamino)cyclohexyl]-5-[1-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine?
The InChIKey is GQJLTFVTFDALFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N10O2S/c28-23(29)14-33-17-2-1-3-18(10-17)36-22-11-25(34-13-20(22)21-7-9-40(39-21)27(30)31)37-24-6-8-32-26(38-24)16-12-35-41(15-16)44(42,43)19-4-5-19/h6-9,11-13,15,17-19,23,27,33H,1-5,10,14H2,(H2,32,34,36,37,38).
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-(difluoromethyl)pyrazol-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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine has a molecular weight of 634.66 g/mol, XLogP of 4.66, 12 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-(difluoromethyl)pyrazol-3-yl]pyridine-2,4-diamine is sourced from PubChem (CID 167425854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).