2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

C32H37F2N9O3S — CID 167426448

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4nc(-c5cnn(S(=O)(=O)C6CC6)c5)ncc4F)cc3NC3CCC(F)CC3)nc2)CC1
InChIInChI=1S/C32H37F2N9O3S/c1-42-12-10-23(11-13-42)46-24-6-9-28(35-16-24)26-17-36-30(14-29(26)39-22-4-2-21(33)3-5-22)40-32-27(34)18-37-31(41-32)20-15-38-43(19-20)47(44,45)25-7-8-25/h6,9,14-19,21-23,25H,2-5,7-8,10-13H2,1H3,(H2,36,37,39,40,41)
InChIKeyZTSMBRNUINCKJB-UHFFFAOYSA-N
MW665.77 g/mol
LogP5.19
Rot. Bonds10

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426448) has the molecular formula C32H37F2N9O3S and a molecular weight of 665.77 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
PubChem CID167426448
Molecular FormulaC32H37F2N9O3S
Molecular Weight665.77 g/mol
Exact Mass665.27
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4nc(-c5cnn(S(=O)(=O)C6CC6)c5)ncc4F)cc3NC3CCC(F)CC3)nc2)CC1
InChIInChI=1S/C32H37F2N9O3S/c1-42-12-10-23(11-13-42)46-24-6-9-28(35-16-24)26-17-36-30(14-29(26)39-22-4-2-21(33)3-5-22)40-32-27(34)18-37-31(41-32)20-15-38-43(19-20)47(44,45)25-7-8-25/h6,9,14-19,21-23,25H,2-5,7-8,10-13H2,1H3,(H2,36,37,39,40,41)
InChIKeyZTSMBRNUINCKJB-UHFFFAOYSA-N
XLogP5.19
TPSA140.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[1-(4-ethoxy-2,6-difluorobenzyl)-1H-indazol-3-yl]-5-[2-(methylsulfonyl)ethoxy]-N-(pyridin-4-yl)pyrimidin-4-amine
CID 71554403
US10144734, Example 509
CID 134436475
(S)-1-(1-methyl-1H-pyrazol-3-yl)-N-(2,3,6-trifluoro-4-(3-(2-(piperidin-3-ylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)methanesulfonamide
CID 167358815
N-[4-(4-amino-1-methyl-7-pyrimidin-4-ylpyrazolo[4,5-c]pyridin-3-yl)-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 168945323
(S)-N-(4-(4-amino-7-(2-(dimethylamino)pyrimidin-5-yl)-1-methyl-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 168946043
(S)-N-(4-(4-amino-1-methyl-7-(2-(4-methylpiperazin-1-yl)pyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 168946430
(S)-N-(4-(4-amino-1-methyl-7-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175682997
N-[4-[4-amino-1-methyl-7-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrazolo[4,5-c]pyridin-3-yl]-2-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1,1-difluoromethanesulfonamide
CID 175682998
(S)-N-(4-(4-amino-1-methyl-7-(2-morpholinopyrimidin-5-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175682999
(S)-N-(4-(4-amino-1-methyl-7-(6-morpholinopyridin-3-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175683001
(S)-N-(4-(4-amino-1-methyl-7-(1-(2-(methylamino)pyrimidin-5-yl)-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-c]pyridin-3-yl)-2-(1-(4-fluorophenyl)ethoxy)phenyl)-1,1-difluoromethanesulfonamide
CID 175683009
N-(4-(4-amino-1-methyl-7-(1-(1-methyl-2-(trifluoro-methyl)piperidin-4-yl)-1H-pyrazol-4-yl)-1H-pyrazolo[4,3-c] pyridin-3-yl)-2-((S)-1-(4-fluorophenyl) ethoxy)phenyl)-1,1-difluoromethane-sulfonamide
CID 175683014

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426448) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is CN1CCC(Oc2ccc(-c3cnc(Nc4nc(-c5cnn(S(=O)(=O)C6CC6)c5)ncc4F)cc3NC3CCC(F)CC3)nc2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is ZTSMBRNUINCKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N9O3S/c1-42-12-10-23(11-13-42)46-24-6-9-28(35-16-24)26-17-36-30(14-29(26)39-22-4-2-21(33)3-5-22)40-32-27(34)18-37-31(41-32)20-15-38-43(19-20)47(44,45)25-7-8-25/h6,9,14-19,21-23,25H,2-5,7-8,10-13H2,1H3,(H2,36,37,39,40,41).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 665.77 g/mol, XLogP of 5.19, 10 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)-5-fluoropyrimidin-4-yl]-4-N-(4-fluorocyclohexyl)-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).