2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C29H29FN8O2S — CID 146267579

About 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267579) has the molecular formula C29H29FN8O2S and a molecular weight of 572.67 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267579
• Molecular Formula: C29H29FN8O2S
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.21
• IUPAC Name: 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)[C@H]4CCOC4)CC3)cnc2nn1C1CC1
• InChI: InChI=1S/C29H29FN8O2S/c1-35(29-33-25(24(15-31)41-29)18-2-4-20(30)5-3-18)27-23-14-22(16-32-26(23)34-38(27)21-6-7-21)36-9-11-37(12-10-36)28(39)19-8-13-40-17-19/h2-5,14,16,19,21H,6-13,17H2,1H3/t19-/m0/s1
• InChIKey: OKZRNGALLSXRJB-IBGZPJMESA-N
• XLogP: 4.35
• TPSA: 103.41 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267579) is 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

What is the SMILES notation for 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is CN(c1nc(-c2ccc(F)cc2)c(C#N)s1)c1c2cc(N3CCN(C(=O)[C@H]4CCOC4)CC3)cnc2nn1C1CC1.

What is the InChIKey of 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is OKZRNGALLSXRJB-IBGZPJMESA-N. The full InChI is InChI=1S/C29H29FN8O2S/c1-35(29-33-25(24(15-31)41-29)18-2-4-20(30)5-3-18)27-23-14-22(16-32-26(23)34-38(27)21-6-7-21)36-9-11-37(12-10-36)28(39)19-8-13-40-17-19/h2-5,14,16,19,21H,6-13,17H2,1H3/t19-/m0/s1.

What are the key properties of 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 572.67 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclopropyl-5-[4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]pyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).