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

C34H42F2N10O2S — CID 175856532

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(N3CCC(F)(F)CC3)ccn2)CC1
InChIInChI=1S/C34H42F2N10O2S/c1-44(2)21-23-3-5-25(6-4-23)41-30-18-32(39-20-28(30)29-17-26(9-13-37-29)45-15-11-34(35,36)12-16-45)42-31-10-14-38-33(43-31)24-19-40-46(22-24)49(47,48)27-7-8-27/h9-10,13-14,17-20,22-23,25,27H,3-8,11-12,15-16,21H2,1-2H3,(H2,38,39,41,42,43)
InChIKeyVFRZKUTXDLPJIN-UHFFFAOYSA-N
MW692.84 g/mol
LogP5.65
Rot. Bonds11

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (PubChem CID 175856532) has the molecular formula C34H42F2N10O2S and a molecular weight of 692.84 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
PubChem CID175856532
Molecular FormulaC34H42F2N10O2S
Molecular Weight692.84 g/mol
Exact Mass692.32
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(N3CCC(F)(F)CC3)ccn2)CC1
InChIInChI=1S/C34H42F2N10O2S/c1-44(2)21-23-3-5-25(6-4-23)41-30-18-32(39-20-28(30)29-17-26(9-13-37-29)45-15-11-34(35,36)12-16-45)42-31-10-14-38-33(43-31)24-19-40-46(22-24)49(47,48)27-7-8-27/h9-10,13-14,17-20,22-23,25,27H,3-8,11-12,15-16,21H2,1-2H3,(H2,38,39,41,42,43)
InChIKeyVFRZKUTXDLPJIN-UHFFFAOYSA-N
XLogP5.65
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.84
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-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-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-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-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (CID 175856532) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-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-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-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-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is CN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2cc(N3CCC(F)(F)CC3)ccn2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The InChIKey is VFRZKUTXDLPJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F2N10O2S/c1-44(2)21-23-3-5-25(6-4-23)41-30-18-32(39-20-28(30)29-17-26(9-13-37-29)45-15-11-34(35,36)12-16-45)42-31-10-14-38-33(43-31)24-19-40-46(22-24)49(47,48)27-7-8-27/h9-10,13-14,17-20,22-23,25,27H,3-8,11-12,15-16,21H2,1-2H3,(H2,38,39,41,42,43).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine has a molecular weight of 692.84 g/mol, XLogP of 5.65, 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-[4-(4,4-difluoropiperidin-1-yl)-2-pyridinyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is sourced from PubChem (CID 175856532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).