2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H26FN9OS — CID 175398945

IUPAC2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(C4CNCCO4)nc3)ccc2nn1CC
InChIInChI=1S/C28H26FN9OS/c1-3-37(28-35-24(23(13-30)40-28)17-5-7-19(29)8-6-17)27-25-21(36-38(27)4-2)10-9-20(34-25)18-14-32-26(33-15-18)22-16-31-11-12-39-22/h5-10,14-15,22,31H,3-4,11-12,16H2,1-2H3
InChIKeyCBSJIMUMBOJSTL-UHFFFAOYSA-N
MW555.64 g/mol
LogP4.86
Rot. Bonds7

About 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 175398945) has the molecular formula C28H26FN9OS and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID175398945
Molecular FormulaC28H26FN9OS
Molecular Weight555.64 g/mol
Exact Mass555.20
IUPAC Name2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(C4CNCCO4)nc3)ccc2nn1CC
InChIInChI=1S/C28H26FN9OS/c1-3-37(28-35-24(23(13-30)40-28)17-5-7-19(29)8-6-17)27-25-21(36-38(27)4-2)10-9-20(34-25)18-14-32-26(33-15-18)22-16-31-11-12-39-22/h5-10,14-15,22,31H,3-4,11-12,16H2,1-2H3
InChIKeyCBSJIMUMBOJSTL-UHFFFAOYSA-N
XLogP4.86
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 175398945) is 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2nc(-c3cnc(C4CNCCO4)nc3)ccc2nn1CC.
What is the InChIKey of 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is CBSJIMUMBOJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN9OS/c1-3-37(28-35-24(23(13-30)40-28)17-5-7-19(29)8-6-17)27-25-21(36-38(27)4-2)10-9-20(34-25)18-14-32-26(33-15-18)22-16-31-11-12-39-22/h5-10,14-15,22,31H,3-4,11-12,16H2,1-2H3.
What are the key properties of 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 555.64 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-ethyl-5-(2-morpholin-2-ylpyrimidin-5-yl)pyrazolo[4,3-b]pyridin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 175398945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).