2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

C30H31FN8O3S — CID 146267580

About 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile

2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 146267580) has the molecular formula C30H31FN8O3S and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• PubChem CID: 146267580
• Molecular Formula: C30H31FN8O3S
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.22
• IUPAC Name: 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
• SMILES: Cc1nc2nn(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1N1CCN(C(=O)[C@@]2(O)CCOC2)CC1
• InChI: InChI=1S/C30H31FN8O3S/c1-18-23(37-10-12-38(13-11-37)28(40)30(41)9-14-42-17-30)15-22-26(33-18)35-39(21-7-8-21)27(22)36(2)29-34-25(24(16-32)43-29)19-3-5-20(31)6-4-19/h3-6,15,21,41H,7-14,17H2,1-2H3/t30-/m1/s1
• InChIKey: XYJCRGRXERQNFE-SSEXGKCCSA-N
• XLogP: 3.78
• TPSA: 123.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The IUPAC name of 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile (CID 146267580) is 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[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-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The canonical SMILES for 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is Cc1nc2nn(C3CC3)c(N(C)c3nc(-c4ccc(F)cc4)c(C#N)s3)c2cc1N1CCN(C(=O)[C@@]2(O)CCOC2)CC1.

What is the InChIKey of 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

The InChIKey is XYJCRGRXERQNFE-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31FN8O3S/c1-18-23(37-10-12-38(13-11-37)28(40)30(41)9-14-42-17-30)15-22-26(33-18)35-39(21-7-8-21)27(22)36(2)29-34-25(24(16-32)43-29)19-3-5-20(31)6-4-19/h3-6,15,21,41H,7-14,17H2,1-2H3/t30-/m1/s1.

What are the key properties of 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile?

2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 602.70 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-cyclopropyl-5-[4-[(3R)-3-hydroxyoxolane-3-carbonyl]piperazin-1-yl]-6-methylpyrazolo[3,4-b]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 146267580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).