2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine

C30H34F2N10O2S — CID 175857949

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C30H34F2N10O2S/c1-40(2)17-20-4-7-24(8-5-20)37-26-13-28(34-15-22(26)6-3-21-14-35-41(18-21)30(31)32)38-27-11-12-33-29(39-27)23-16-36-42(19-23)45(43,44)25-9-10-25/h11-16,18-20,24-25,30H,4-5,7-10,17H2,1-2H3,(H2,33,34,37,38,39)
InChIKeyMGBLDTNRBUCSOK-UHFFFAOYSA-N
MW636.73 g/mol
LogP4.34
Rot. Bonds10

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

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (PubChem CID 175857949) has the molecular formula C30H34F2N10O2S and a molecular weight of 636.73 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
PubChem CID175857949
Molecular FormulaC30H34F2N10O2S
Molecular Weight636.73 g/mol
Exact Mass636.26
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine
SMILESCN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C(F)F)c2)CC1
InChIInChI=1S/C30H34F2N10O2S/c1-40(2)17-20-4-7-24(8-5-20)37-26-13-28(34-15-22(26)6-3-21-14-35-41(18-21)30(31)32)38-27-11-12-33-29(39-27)23-16-36-42(19-23)45(43,44)25-9-10-25/h11-16,18-20,24-25,30H,4-5,7-10,17H2,1-2H3,(H2,33,34,37,38,39)
InChIKeyMGBLDTNRBUCSOK-UHFFFAOYSA-N
XLogP4.34
TPSA135.75 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-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-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine (CID 175857949) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-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-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-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-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is CN(C)CC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2C#Cc2cnn(C(F)F)c2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
The InChIKey is MGBLDTNRBUCSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N10O2S/c1-40(2)17-20-4-7-24(8-5-20)37-26-13-28(34-15-22(26)6-3-21-14-35-41(18-21)30(31)32)38-27-11-12-33-29(39-27)23-16-36-42(19-23)45(43,44)25-9-10-25/h11-16,18-20,24-25,30H,4-5,7-10,17H2,1-2H3,(H2,33,34,37,38,39).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine has a molecular weight of 636.73 g/mol, XLogP of 4.34, 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)pyrimidin-4-yl]-5-[2-[1-(difluoromethyl)pyrazol-4-yl]ethynyl]-4-N-[4-[(dimethylamino)methyl]cyclohexyl]pyridine-2,4-diamine is sourced from PubChem (CID 175857949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).