N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide

C31H29N9O2S — CID 72944415

About N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide

N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72944415) has the molecular formula C31H29N9O2S and a molecular weight of 591.70 g/mol. Its IUPAC name is N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 72944415
• Molecular Formula: C31H29N9O2S
• Molecular Weight: 591.70 g/mol
• Exact Mass: 591.22
• IUPAC Name: N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1cccc(Cn2nc(C)c3c(NC(=O)c4csc5c(Nc6ccc(N7CCOCC7)cn6)ncnc45)cccc32)n1
• InChI: InChI=1S/C31H29N9O2S/c1-19-5-3-6-21(35-19)16-40-25-8-4-7-24(27(25)20(2)38-40)36-31(41)23-17-43-29-28(23)33-18-34-30(29)37-26-10-9-22(15-32-26)39-11-13-42-14-12-39/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,36,41)(H,32,33,34,37)
• InChIKey: DIWAOCGBKFMVSA-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.70
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72944415) is N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1cccc(Cn2nc(C)c3c(NC(=O)c4csc5c(Nc6ccc(N7CCOCC7)cn6)ncnc45)cccc32)n1.

What is the InChIKey of N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is DIWAOCGBKFMVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O2S/c1-19-5-3-6-21(35-19)16-40-25-8-4-7-24(27(25)20(2)38-40)36-31(41)23-17-43-29-28(23)33-18-34-30(29)37-26-10-9-22(15-32-26)39-11-13-42-14-12-39/h3-10,15,17-18H,11-14,16H2,1-2H3,(H,36,41)(H,32,33,34,37).

What are the key properties of N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide?

N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 591.70 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-4-[(5-morpholin-4-yl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72944415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).