[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C26H31N7O3S — CID 57377434

About [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 57377434) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 57377434
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: COc1cc2c(cc1C(=O)N1CCN(Cc3csc(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)nn2C
• InChI: InChI=1S/C26H31N7O3S/c1-16-28-17(15-37-16)14-32-8-10-33(11-9-32)24(34)19-12-18-21(13-22(19)36-5)31(4)30-23(18)20-6-7-27-25(29-20)26(2,3)35/h6-7,12-13,15,35H,8-11,14H2,1-5H3
• InChIKey: XUMINAFFQKQINZ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 109.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 57377434) is [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is COc1cc2c(cc1C(=O)N1CCN(Cc3csc(C)n3)CC1)c(-c1ccnc(C(C)(C)O)n1)nn2C.

What is the InChIKey of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is XUMINAFFQKQINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-16-28-17(15-37-16)14-32-8-10-33(11-9-32)24(34)19-12-18-21(13-22(19)36-5)31(4)30-23(18)20-6-7-27-25(29-20)26(2,3)35/h6-7,12-13,15,35H,8-11,14H2,1-5H3.

What are the key properties of [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?

[3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 521.65 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]-6-methoxy-1-methylindazol-5-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 57377434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).