2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine

C30H34F4N10O2S — CID 175868905

IUPAC2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine
SMILESNC1(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C=C(NC2CCC(NCCF)CC2)C(C#Cc2cnn(CC(F)(F)F)c2)=CN1
InChIInChI=1S/C30H34F4N10O2S/c31-10-12-36-23-3-5-24(6-4-23)41-26-13-29(35,38-15-21(26)2-1-20-14-39-43(17-20)19-30(32,33)34)27-9-11-37-28(42-27)22-16-40-44(18-22)47(45,46)25-7-8-25/h9,11,13-18,23-25,36,38,41H,3-8,10,12,19,35H2
InChIKeyDHRQAHCEAOZQRJ-UHFFFAOYSA-N
MW674.73 g/mol
LogP2.43
Rot. Bonds10

About 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine

2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine (PubChem CID 175868905) has the molecular formula C30H34F4N10O2S and a molecular weight of 674.73 g/mol. Its IUPAC name is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine.

Molecular Properties

Compound Name2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine
PubChem CID175868905
Molecular FormulaC30H34F4N10O2S
Molecular Weight674.73 g/mol
Exact Mass674.25
IUPAC Name2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine
SMILESNC1(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C=C(NC2CCC(NCCF)CC2)C(C#Cc2cnn(CC(F)(F)F)c2)=CN1
InChIInChI=1S/C30H34F4N10O2S/c31-10-12-36-23-3-5-24(6-4-23)41-26-13-29(35,38-15-21(26)2-1-20-14-39-43(17-20)19-30(32,33)34)27-9-11-37-28(42-27)22-16-40-44(18-22)47(45,46)25-7-8-25/h9,11,13-18,23-25,36,38,41H,3-8,10,12,19,35H2
InChIKeyDHRQAHCEAOZQRJ-UHFFFAOYSA-N
XLogP2.43
TPSA157.67 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine?
The IUPAC name of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine (CID 175868905) is 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine.
What is the SMILES notation for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine?
The canonical SMILES for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine is NC1(c2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)C=C(NC2CCC(NCCF)CC2)C(C#Cc2cnn(CC(F)(F)F)c2)=CN1.
What is the InChIKey of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine?
The InChIKey is DHRQAHCEAOZQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N10O2S/c31-10-12-36-23-3-5-24(6-4-23)41-26-13-29(35,38-15-21(26)2-1-20-14-39-43(17-20)19-30(32,33)34)27-9-11-37-28(42-27)22-16-40-44(18-22)47(45,46)25-7-8-25/h9,11,13-18,23-25,36,38,41H,3-8,10,12,19,35H2.
What are the key properties of 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine?
2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine has a molecular weight of 674.73 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-(2-fluoroethylamino)cyclohexyl]-5-[2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethynyl]-1H-pyridine-2,4-diamine is sourced from PubChem (CID 175868905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).