2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine

C33H41F2N11O2S — CID 175856543

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C33H41F2N11O2S/c1-44(2)20-22-3-5-24(6-4-22)41-27-15-30(38-17-26(27)28-18-39-31(19-37-28)45-13-10-33(34,35)11-14-45)42-29-9-12-36-32(43-29)23-16-40-46(21-23)49(47,48)25-7-8-25/h9,12,15-19,21-22,24-25H,3-8,10-11,13-14,20H2,1-2H3,(H2,36,38,41,42,43)
InChIKeySNNWISYMNPSJRD-UHFFFAOYSA-N
MW693.83 g/mol
LogP5.04
Rot. Bonds11

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (PubChem CID 175856543) has the molecular formula C33H41F2N11O2S and a molecular weight of 693.83 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
PubChem CID175856543
Molecular FormulaC33H41F2N11O2S
Molecular Weight693.83 g/mol
Exact Mass693.31
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C33H41F2N11O2S/c1-44(2)20-22-3-5-24(6-4-22)41-27-15-30(38-17-26(27)28-18-39-31(19-37-28)45-13-10-33(34,35)11-14-45)42-29-9-12-36-32(43-29)23-16-40-46(21-23)49(47,48)25-7-8-25/h9,12,15-19,21-22,24-25H,3-8,10-11,13-14,20H2,1-2H3,(H2,36,38,41,42,43)
InChIKeySNNWISYMNPSJRD-UHFFFAOYSA-N
XLogP5.04
TPSA146.95 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]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-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (CID 175856543) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is CN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cnc(N3CCC(F)(F)CC3)cn2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The InChIKey is SNNWISYMNPSJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2N11O2S/c1-44(2)20-22-3-5-24(6-4-22)41-27-15-30(38-17-26(27)28-18-39-31(19-37-28)45-13-10-33(34,35)11-14-45)42-29-9-12-36-32(43-29)23-16-40-46(21-23)49(47,48)25-7-8-25/h9,12,15-19,21-22,24-25H,3-8,10-11,13-14,20H2,1-2H3,(H2,36,38,41,42,43).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine has a molecular weight of 693.83 g/mol, XLogP of 5.04, 11 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]-5-[5-(4,4-difluoropiperidin-1-yl)pyrazin-2-yl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is sourced from PubChem (CID 175856543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).