2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H34FN9O2S — CID 139423734

IUPAC2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H34FN9O2S/c1-5-23-28(36(4)30-34-27(24(13-32)43-30)20-6-8-21(31)9-7-20)29-33-25(12-18(2)40(29)35-23)39-11-10-37(14-19(39)3)17-26(42)38-15-22(41)16-38/h6-9,12,19,22,41H,5,10-11,14-17H2,1-4H3/t19-/m1/s1
InChIKeyDHEBKUUNDZFMQO-LJQANCHMSA-N
MW603.73 g/mol
LogP3.22
Rot. Bonds7

About 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423734) has the molecular formula C30H34FN9O2S and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID139423734
Molecular FormulaC30H34FN9O2S
Molecular Weight603.73 g/mol
Exact Mass603.25
IUPAC Name2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H34FN9O2S/c1-5-23-28(36(4)30-34-27(24(13-32)43-30)20-6-8-21(31)9-7-20)29-33-25(12-18(2)40(29)35-23)39-11-10-37(14-19(39)3)17-26(42)38-15-22(41)16-38/h6-9,12,19,22,41H,5,10-11,14-17H2,1-4H3/t19-/m1/s1
InChIKeyDHEBKUUNDZFMQO-LJQANCHMSA-N
XLogP3.22
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.73
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423734) is 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[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-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C)nc2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is DHEBKUUNDZFMQO-LJQANCHMSA-N. The full InChI is InChI=1S/C30H34FN9O2S/c1-5-23-28(36(4)30-34-27(24(13-32)43-30)20-6-8-21(31)9-7-20)29-33-25(12-18(2)40(29)35-23)39-11-10-37(14-19(39)3)17-26(42)38-15-22(41)16-38/h6-9,12,19,22,41H,5,10-11,14-17H2,1-4H3/t19-/m1/s1.
What are the key properties of 2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[[2-ethyl-5-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 603.73 g/mol, XLogP of 3.22, 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-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).