2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine

C29H35F3N10O2S2 — CID 167425604

IUPAC2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine
SMILESCN(C)CCNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(F)(F)F)n2)CC1
InChIInChI=1S/C29H35F3N10O2S2/c1-41(2)12-11-33-19-3-5-20(6-4-19)37-23-13-26(35-15-22(23)24-17-45-28(38-24)29(30,31)32)39-25-9-10-34-27(40-25)18-14-36-42(16-18)46(43,44)21-7-8-21/h9-10,13-17,19-21,33H,3-8,11-12H2,1-2H3,(H2,34,35,37,39,40)
InChIKeyAFJAWKIVDXHHAM-UHFFFAOYSA-N
MW676.80 g/mol
LogP4.84
Rot. Bonds12

About 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine

2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine (PubChem CID 167425604) has the molecular formula C29H35F3N10O2S2 and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine
PubChem CID167425604
Molecular FormulaC29H35F3N10O2S2
Molecular Weight676.80 g/mol
Exact Mass676.23
IUPAC Name2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine
SMILESCN(C)CCNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(F)(F)F)n2)CC1
InChIInChI=1S/C29H35F3N10O2S2/c1-41(2)12-11-33-19-3-5-20(6-4-19)37-23-13-26(35-15-22(23)24-17-45-28(38-24)29(30,31)32)39-25-9-10-34-27(40-25)18-14-36-42(16-18)46(43,44)21-7-8-21/h9-10,13-17,19-21,33H,3-8,11-12H2,1-2H3,(H2,34,35,37,39,40)
InChIKeyAFJAWKIVDXHHAM-UHFFFAOYSA-N
XLogP4.84
TPSA142.85 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]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-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine (CID 167425604) is 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine is CN(C)CCNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?
The InChIKey is AFJAWKIVDXHHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N10O2S2/c1-41(2)12-11-33-19-3-5-20(6-4-19)37-23-13-26(35-15-22(23)24-17-45-28(38-24)29(30,31)32)39-25-9-10-34-27(40-25)18-14-36-42(16-18)46(43,44)21-7-8-21/h9-10,13-17,19-21,33H,3-8,11-12H2,1-2H3,(H2,34,35,37,39,40).
What are the key properties of 2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine?
2-N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-4-N-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine has a molecular weight of 676.80 g/mol, XLogP of 4.84, 12 rotatable bonds, 3 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-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-5-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyridine-2,4-diamine is sourced from PubChem (CID 167425604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).