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

C33H37N11OS — CID 72944529

IUPAC4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCN1CCN(CCn2ccc(Nc3ncnc4c(C(=O)Nc5cccc6c5c(C)nn6Cc5cccc(C)n5)csc34)n2)CC1
InChIInChI=1S/C33H37N11OS/c1-4-41-13-15-42(16-14-41)17-18-43-12-11-28(40-43)38-32-31-30(34-21-35-32)25(20-46-31)33(45)37-26-9-6-10-27-29(26)23(3)39-44(27)19-24-8-5-7-22(2)36-24/h5-12,20-21H,4,13-19H2,1-3H3,(H,37,45)(H,34,35,38,40)
InChIKeyQJJCVGQYFAGWCE-UHFFFAOYSA-N
MW635.80 g/mol
LogP4.93
Rot. Bonds10

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

4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 72944529) has the molecular formula C33H37N11OS and a molecular weight of 635.80 g/mol. Its IUPAC name is 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID72944529
Molecular FormulaC33H37N11OS
Molecular Weight635.80 g/mol
Exact Mass635.29
IUPAC Name4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCCN1CCN(CCn2ccc(Nc3ncnc4c(C(=O)Nc5cccc6c5c(C)nn6Cc5cccc(C)n5)csc34)n2)CC1
InChIInChI=1S/C33H37N11OS/c1-4-41-13-15-42(16-14-41)17-18-43-12-11-28(40-43)38-32-31-30(34-21-35-32)25(20-46-31)33(45)37-26-9-6-10-27-29(26)23(3)39-44(27)19-24-8-5-7-22(2)36-24/h5-12,20-21H,4,13-19H2,1-3H3,(H,37,45)(H,34,35,38,40)
InChIKeyQJJCVGQYFAGWCE-UHFFFAOYSA-N
XLogP4.93
TPSA121.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 72944529) is 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is CCN1CCN(CCn2ccc(Nc3ncnc4c(C(=O)Nc5cccc6c5c(C)nn6Cc5cccc(C)n5)csc34)n2)CC1.
What is the InChIKey of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is QJJCVGQYFAGWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N11OS/c1-4-41-13-15-42(16-14-41)17-18-43-12-11-28(40-43)38-32-31-30(34-21-35-32)25(20-46-31)33(45)37-26-9-6-10-27-29(26)23(3)39-44(27)19-24-8-5-7-22(2)36-24/h5-12,20-21H,4,13-19H2,1-3H3,(H,37,45)(H,34,35,38,40).
What are the key properties of 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 635.80 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(4-ethylpiperazin-1-yl)ethyl]pyrazol-3-yl]amino]-N-[3-methyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 72944529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).