2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C28H28FN9O3S — CID 139423667

IUPAC2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)C(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C28H28FN9O3S/c1-3-20-26(34(2)28-32-25(21(12-30)42-28)17-4-6-18(29)7-5-17)27-31-22(8-9-38(27)33-20)35-10-11-36(23(40)15-35)16-24(41)37-13-19(39)14-37/h4-9,19,39H,3,10-11,13-16H2,1-2H3
InChIKeyGGFRGVOQFMENRD-UHFFFAOYSA-N
MW589.66 g/mol
LogP2.05
Rot. Bonds7

About 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423667) has the molecular formula C28H28FN9O3S and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID139423667
Molecular FormulaC28H28FN9O3S
Molecular Weight589.66 g/mol
Exact Mass589.20
IUPAC Name2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)C(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C28H28FN9O3S/c1-3-20-26(34(2)28-32-25(21(12-30)42-28)17-4-6-18(29)7-5-17)27-31-22(8-9-38(27)33-20)35-10-11-36(23(40)15-35)16-24(41)37-13-19(39)14-37/h4-9,19,39H,3,10-11,13-16H2,1-2H3
InChIKeyGGFRGVOQFMENRD-UHFFFAOYSA-N
XLogP2.05
TPSA134.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.66
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423667) is 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2ccc(N3CCN(CC(=O)N4CC(O)C4)C(=O)C3)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is GGFRGVOQFMENRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN9O3S/c1-3-20-26(34(2)28-32-25(21(12-30)42-28)17-4-6-18(29)7-5-17)27-31-22(8-9-38(27)33-20)35-10-11-36(23(40)15-35)16-24(41)37-13-19(39)14-37/h4-9,19,39H,3,10-11,13-16H2,1-2H3.
What are the key properties of 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 589.66 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-oxopiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).