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

C30H34FN9O2S — CID 139423687

IUPAC2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H34FN9O2S/c1-4-23-28(39(5-2)30-34-27(24(15-32)43-30)20-6-8-21(31)9-7-20)29-33-25(14-19(3)40(29)35-23)37-12-10-36(11-13-37)18-26(42)38-16-22(41)17-38/h6-9,14,22,41H,4-5,10-13,16-18H2,1-3H3
InChIKeyILNOTSVVAPVARV-UHFFFAOYSA-N
MW603.73 g/mol
LogP3.22
Rot. Bonds8

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

2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 139423687) has the molecular formula C30H34FN9O2S and a molecular weight of 603.73 g/mol. Its IUPAC name is 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
PubChem CID139423687
Molecular FormulaC30H34FN9O2S
Molecular Weight603.73 g/mol
Exact Mass603.25
IUPAC Name2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C30H34FN9O2S/c1-4-23-28(39(5-2)30-34-27(24(15-32)43-30)20-6-8-21(31)9-7-20)29-33-25(14-19(3)40(29)35-23)37-12-10-36(11-13-37)18-26(42)38-16-22(41)17-38/h6-9,14,22,41H,4-5,10-13,16-18H2,1-3H3
InChIKeyILNOTSVVAPVARV-UHFFFAOYSA-N
XLogP3.22
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
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-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-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-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 139423687) is 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CCc1nn2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)nc2c1N(CC)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is ILNOTSVVAPVARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O2S/c1-4-23-28(39(5-2)30-34-27(24(15-32)43-30)20-6-8-21(31)9-7-20)29-33-25(14-19(3)40(29)35-23)37-12-10-36(11-13-37)18-26(42)38-16-22(41)17-38/h6-9,14,22,41H,4-5,10-13,16-18H2,1-3H3.
What are the key properties of 2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?
2-[ethyl-[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 603.73 g/mol, XLogP of 3.22, 8 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-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-methylpyrazolo[1,5-a]pyrimidin-3-yl]amino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 139423687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).