2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol

C29H36FN9O3S2 — CID 167425627

IUPAC2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(NCCF)CC2)cs1
InChIInChI=1S/C29H36FN9O3S2/c1-29(2,40)28-36-24(17-43-28)22-15-33-26(13-23(22)35-20-5-3-19(4-6-20)31-12-10-30)37-25-9-11-32-27(38-25)18-14-34-39(16-18)44(41,42)21-7-8-21/h9,11,13-17,19-21,31,40H,3-8,10,12H2,1-2H3,(H2,32,33,35,37,38)
InChIKeyDLUIQGGPPIRJMU-UHFFFAOYSA-N
MW641.80 g/mol
LogP4.45
Rot. Bonds12

About 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol

2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 167425627) has the molecular formula C29H36FN9O3S2 and a molecular weight of 641.80 g/mol. Its IUPAC name is 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol
PubChem CID167425627
Molecular FormulaC29H36FN9O3S2
Molecular Weight641.80 g/mol
Exact Mass641.24
IUPAC Name2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol
SMILESCC(C)(O)c1nc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(NCCF)CC2)cs1
InChIInChI=1S/C29H36FN9O3S2/c1-29(2,40)28-36-24(17-43-28)22-15-33-26(13-23(22)35-20-5-3-19(4-6-20)31-12-10-30)37-25-9-11-32-27(38-25)18-14-34-39(16-18)44(41,42)21-7-8-21/h9,11,13-17,19-21,31,40H,3-8,10,12H2,1-2H3,(H2,32,33,35,37,38)
InChIKeyDLUIQGGPPIRJMU-UHFFFAOYSA-N
XLogP4.45
TPSA159.84 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?
The IUPAC name of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol (CID 167425627) is 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol.
What is the SMILES notation for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?
The canonical SMILES for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol is CC(C)(O)c1nc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(NCCF)CC2)cs1.
What is the InChIKey of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?
The InChIKey is DLUIQGGPPIRJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN9O3S2/c1-29(2,40)28-36-24(17-43-28)22-15-33-26(13-23(22)35-20-5-3-19(4-6-20)31-12-10-30)37-25-9-11-32-27(38-25)18-14-34-39(16-18)44(41,42)21-7-8-21/h9,11,13-17,19-21,31,40H,3-8,10,12H2,1-2H3,(H2,32,33,35,37,38).
What are the key properties of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?
2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 641.80 g/mol, XLogP of 4.45, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(2-fluoroethylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 167425627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).