N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C24H21N7S2 — CID 91158360

About N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 91158360) has the molecular formula C24H21N7S2 and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 91158360
• Molecular Formula: C24H21N7S2
• Molecular Weight: 471.62 g/mol
• Exact Mass: 471.13
• IUPAC Name: N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: Cc1nc(Cn2ncc3cc(Nc4ncnc5cc(C#C[C@H]6CCCN6)sc45)ccc32)cs1
• InChI: InChI=1S/C24H21N7S2/c1-15-29-19(13-32-15)12-31-22-7-5-18(9-16(22)11-28-31)30-24-23-21(26-14-27-24)10-20(33-23)6-4-17-3-2-8-25-17/h5,7,9-11,13-14,17,25H,2-3,8,12H2,1H3,(H,26,27,30)/t17-/m1/s1
• InChIKey: KEWPGUCACHMDHP-QGZVFWFLSA-N
• XLogP: 4.70
• TPSA: 80.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.62
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 91158360) is N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is Cc1nc(Cn2ncc3cc(Nc4ncnc5cc(C#C[C@H]6CCCN6)sc45)ccc32)cs1.

What is the InChIKey of N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is KEWPGUCACHMDHP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21N7S2/c1-15-29-19(13-32-15)12-31-22-7-5-18(9-16(22)11-28-31)30-24-23-21(26-14-27-24)10-20(33-23)6-4-17-3-2-8-25-17/h5,7,9-11,13-14,17,25H,2-3,8,12H2,1H3,(H,26,27,30)/t17-/m1/s1.

What are the key properties of N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 471.62 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 91158360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).