2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

C33H40F2N10O3S — CID 167426291

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCN(CC(F)F)CC3)nc2)CC1
InChIInChI=1S/C33H40F2N10O3S/c1-43-12-9-24(10-13-43)48-25-2-5-28(37-18-25)27-19-38-32(16-29(27)40-23-7-14-44(15-8-23)21-30(34)35)41-31-6-11-36-33(42-31)22-17-39-45(20-22)49(46,47)26-3-4-26/h2,5-6,11,16-20,23-24,26,30H,3-4,7-10,12-15,21H2,1H3,(H2,36,38,40,41,42)
InChIKeyCDNUXSCEQZMBOI-UHFFFAOYSA-N
MW694.81 g/mol
LogP4.50
Rot. Bonds12

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (PubChem CID 167426291) has the molecular formula C33H40F2N10O3S and a molecular weight of 694.81 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
PubChem CID167426291
Molecular FormulaC33H40F2N10O3S
Molecular Weight694.81 g/mol
Exact Mass694.30
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine
SMILESCN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCN(CC(F)F)CC3)nc2)CC1
InChIInChI=1S/C33H40F2N10O3S/c1-43-12-9-24(10-13-43)48-25-2-5-28(37-18-25)27-19-38-32(16-29(27)40-23-7-14-44(15-8-23)21-30(34)35)41-31-6-11-36-33(42-31)22-17-39-45(20-22)49(46,47)26-3-4-26/h2,5-6,11,16-20,23-24,26,30H,3-4,7-10,12-15,21H2,1H3,(H2,36,38,40,41,42)
InChIKeyCDNUXSCEQZMBOI-UHFFFAOYSA-N
XLogP4.50
TPSA143.29 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]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]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine (CID 167426291) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-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)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is CN1CCC(Oc2ccc(-c3cnc(Nc4ccnc(-c5cnn(S(=O)(=O)C6CC6)c5)n4)cc3NC3CCN(CC(F)F)CC3)nc2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
The InChIKey is CDNUXSCEQZMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N10O3S/c1-43-12-9-24(10-13-43)48-25-2-5-28(37-18-25)27-19-38-32(16-29(27)40-23-7-14-44(15-8-23)21-30(34)35)41-31-6-11-36-33(42-31)22-17-39-45(20-22)49(46,47)26-3-4-26/h2,5-6,11,16-20,23-24,26,30H,3-4,7-10,12-15,21H2,1H3,(H2,36,38,40,41,42).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine has a molecular weight of 694.81 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[5-(1-methylpiperidin-4-yl)oxy-2-pyridinyl]pyridine-2,4-diamine is sourced from PubChem (CID 167426291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).