N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide

C33H36N10OS — CID 123605763

IUPACN-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
SMILES[H]/N=C(\C)c1c(NCc2cccc(C)n2)cccc1NC(=O)c1csc2c(Nc3ccc(N4CCN(CC)CC4)cn3)ncnc12
InChIInChI=1S/C33H36N10OS/c1-4-42-13-15-43(16-14-42)24-11-12-28(36-18-24)41-32-31-30(37-20-38-32)25(19-45-31)33(44)40-27-10-6-9-26(29(27)22(3)34)35-17-23-8-5-7-21(2)39-23/h5-12,18-20,34-35H,4,13-17H2,1-3H3,(H,40,44)(H,36,37,38,41)/b34-22+
InChIKeyMTKFUSTZLURSBI-PPOKSSTKSA-N
MW620.79 g/mol
LogP5.93
Rot. Bonds10

About N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide

N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 123605763) has the molecular formula C33H36N10OS and a molecular weight of 620.79 g/mol. Its IUPAC name is N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID123605763
Molecular FormulaC33H36N10OS
Molecular Weight620.79 g/mol
Exact Mass620.28
IUPAC NameN-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
SMILES[H]/N=C(\C)c1c(NCc2cccc(C)n2)cccc1NC(=O)c1csc2c(Nc3ccc(N4CCN(CC)CC4)cn3)ncnc12
InChIInChI=1S/C33H36N10OS/c1-4-42-13-15-43(16-14-42)24-11-12-28(36-18-24)41-32-31-30(37-20-38-32)25(19-45-31)33(44)40-27-10-6-9-26(29(27)22(3)34)35-17-23-8-5-7-21(2)39-23/h5-12,18-20,34-35H,4,13-17H2,1-3H3,(H,40,44)(H,36,37,38,41)/b34-22+
InChIKeyMTKFUSTZLURSBI-PPOKSSTKSA-N
XLogP5.93
TPSA135.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
US20230303553, Example 51
CID 169073871
11-Methyl-4-[2-(4-quinazolin-4-ylpiperazin-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 22464564
2-phenyl-6-piperazin-1-yl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
CID 25265679
N-[4-isopropyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)phenyl]-2-methyl-pyridine-3-carboxamide
CID 49870936
c-Fms-IN-10
CID 72943374
4-amino-N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 72943755
4-amino-N-[3-ethenyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 72943756
US20230303553, Example 29
CID 169073870
US20230303553, Example 47
CID 169073897
Fovinaciclib
CID 132136461
N-(4-Ethylphenyl)-2,5-dimethyl-4-[4-(pyridin-2-YL)piperazin-1-YL]thieno[2,3-D]pyrimidine-6-carboxamide
CID 22330676

Frequently Asked Questions

What is the IUPAC name of N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 123605763) is N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is [H]/N=C(\C)c1c(NCc2cccc(C)n2)cccc1NC(=O)c1csc2c(Nc3ccc(N4CCN(CC)CC4)cn3)ncnc12.
What is the InChIKey of N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is MTKFUSTZLURSBI-PPOKSSTKSA-N. The full InChI is InChI=1S/C33H36N10OS/c1-4-42-13-15-43(16-14-42)24-11-12-28(36-18-24)41-32-31-30(37-20-38-32)25(19-45-31)33(44)40-27-10-6-9-26(29(27)22(3)34)35-17-23-8-5-7-21(2)39-23/h5-12,18-20,34-35H,4,13-17H2,1-3H3,(H,40,44)(H,36,37,38,41)/b34-22+.
What are the key properties of N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 620.79 g/mol, XLogP of 5.93, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethanimidoyl-3-[(6-methyl-2-pyridinyl)methylamino]phenyl]-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123605763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).