2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide

C39H30N10O4S2 — CID 137213621

IUPAC2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCN(CCc1ccnc(-c2ccnc(-c3nc4c(C(=O)NCCc5cccnc5)csc4c(=O)[nH]3)c2)c1)C(=O)c1csc2c(=O)[nH]c(-c3ccccn3)nc12
InChIInChI=1S/C39H30N10O4S2/c1-49(39(53)26-21-55-33-31(26)46-34(47-38(33)52)27-6-2-3-12-41-27)16-10-22-7-13-42-28(17-22)24-9-15-43-29(18-24)35-45-30-25(20-54-32(30)37(51)48-35)36(50)44-14-8-23-5-4-11-40-19-23/h2-7,9,11-13,15,17-21H,8,10,14,16H2,1H3,(H,44,50)(H,45,48,51)(H,46,47,52)
InChIKeyBGTSHEARMPJYQO-UHFFFAOYSA-N
MW766.87 g/mol
LogP5.15
Rot. Bonds11

About 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide

2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 137213621) has the molecular formula C39H30N10O4S2 and a molecular weight of 766.87 g/mol. Its IUPAC name is 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID137213621
Molecular FormulaC39H30N10O4S2
Molecular Weight766.87 g/mol
Exact Mass766.19
IUPAC Name2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCN(CCc1ccnc(-c2ccnc(-c3nc4c(C(=O)NCCc5cccnc5)csc4c(=O)[nH]3)c2)c1)C(=O)c1csc2c(=O)[nH]c(-c3ccccn3)nc12
InChIInChI=1S/C39H30N10O4S2/c1-49(39(53)26-21-55-33-31(26)46-34(47-38(33)52)27-6-2-3-12-41-27)16-10-22-7-13-42-28(17-22)24-9-15-43-29(18-24)35-45-30-25(20-54-32(30)37(51)48-35)36(50)44-14-8-23-5-4-11-40-19-23/h2-7,9,11-13,15,17-21H,8,10,14,16H2,1H3,(H,44,50)(H,45,48,51)(H,46,47,52)
InChIKeyBGTSHEARMPJYQO-UHFFFAOYSA-N
XLogP5.15
TPSA192.47 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.87
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide (CID 137213621) is 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide is CN(CCc1ccnc(-c2ccnc(-c3nc4c(C(=O)NCCc5cccnc5)csc4c(=O)[nH]3)c2)c1)C(=O)c1csc2c(=O)[nH]c(-c3ccccn3)nc12.
What is the InChIKey of 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is BGTSHEARMPJYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N10O4S2/c1-49(39(53)26-21-55-33-31(26)46-34(47-38(33)52)27-6-2-3-12-41-27)16-10-22-7-13-42-28(17-22)24-9-15-43-29(18-24)35-45-30-25(20-54-32(30)37(51)48-35)36(50)44-14-8-23-5-4-11-40-19-23/h2-7,9,11-13,15,17-21H,8,10,14,16H2,1H3,(H,44,50)(H,45,48,51)(H,46,47,52).
What are the key properties of 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 766.87 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-[methyl-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)amino]ethyl]-2-pyridinyl]-2-pyridinyl]-4-oxo-N-(2-pyridin-3-ylethyl)-3H-thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 137213621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).