7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

C40H35N9O5S2 — CID 137213620

IUPAC7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(O)CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccc(-c5ccc(C6CCN(C(=O)c7csc8c(=O)[nH]c(-c9ccccn9)nc78)CC6)cn5)cn4)nc23)CC1
InChIInChI=1S/C40H35N9O5S2/c1-40(54)11-16-49(17-12-40)39(53)26-21-56-33-31(26)45-35(47-37(33)51)29-8-6-24(19-43-29)27-7-5-23(18-42-27)22-9-14-48(15-10-22)38(52)25-20-55-32-30(25)44-34(46-36(32)50)28-4-2-3-13-41-28/h2-8,13,18-22,54H,9-12,14-17H2,1H3,(H,44,46,50)(H,45,47,51)
InChIKeyWQIHXECJTPXXRY-UHFFFAOYSA-N
MW785.91 g/mol
LogP5.48
Rot. Bonds6

About 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one

7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137213620) has the molecular formula C40H35N9O5S2 and a molecular weight of 785.91 g/mol. Its IUPAC name is 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137213620
Molecular FormulaC40H35N9O5S2
Molecular Weight785.91 g/mol
Exact Mass785.22
IUPAC Name7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1(O)CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccc(-c5ccc(C6CCN(C(=O)c7csc8c(=O)[nH]c(-c9ccccn9)nc78)CC6)cn5)cn4)nc23)CC1
InChIInChI=1S/C40H35N9O5S2/c1-40(54)11-16-49(17-12-40)39(53)26-21-56-33-31(26)45-35(47-37(33)51)29-8-6-24(19-43-29)27-7-5-23(18-42-27)22-9-14-48(15-10-22)38(52)25-20-55-32-30(25)44-34(46-36(32)50)28-4-2-3-13-41-28/h2-8,13,18-22,54H,9-12,14-17H2,1H3,(H,44,46,50)(H,45,47,51)
InChIKeyWQIHXECJTPXXRY-UHFFFAOYSA-N
XLogP5.48
TPSA191.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.91
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

US10940139, Example 02680
CID 137223309
US10940139, Example 02761
CID 137429435
3-[[1-[(3R,4R)-1-[3-fluoro-4,5-bis(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-one
CID 138539744
3-[[1-[(3R,4R)-1-[3-fluoro-5-(6-methyl-3-pyridinyl)thiophene-2-carbonyl]-3-phenylpiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]methyl]thieno[2,3-d]pyrimidin-4-one
CID 138608236
US10940139, Example 02804
CID 137429629
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
2-[5-[3-[4-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperazin-1-yl]phenyl]-2-pyridinyl]-7-(4-pyridin-4-ylpiperazine-1-carbonyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 137213622
N-[2-[6-(dimethylcarbamoyl)-5-methyl-4-oxo-1H-thieno[2,3-d]pyrimidin-2-yl]-4-pyridinyl]-5-methyl-4-oxo-2-pyridin-2-yl-1H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 137213633
7-(4-ethylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137223305
7-(4-butylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137223306
7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137223308
7-(4-methylpiperidine-1-carbonyl)-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137223310

Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137213620) is 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is CC1(O)CCN(C(=O)c2csc3c(=O)[nH]c(-c4ccc(-c5ccc(C6CCN(C(=O)c7csc8c(=O)[nH]c(-c9ccccn9)nc78)CC6)cn5)cn4)nc23)CC1.
What is the InChIKey of 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is WQIHXECJTPXXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N9O5S2/c1-40(54)11-16-49(17-12-40)39(53)26-21-56-33-31(26)45-35(47-37(33)51)29-8-6-24(19-43-29)27-7-5-23(18-42-27)22-9-14-48(15-10-22)38(52)25-20-55-32-30(25)44-34(46-36(32)50)28-4-2-3-13-41-28/h2-8,13,18-22,54H,9-12,14-17H2,1H3,(H,44,46,50)(H,45,47,51).
What are the key properties of 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one?
7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 785.91 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxy-4-methylpiperidine-1-carbonyl)-2-[5-[5-[1-(4-oxo-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidine-7-carbonyl)piperidin-4-yl]-2-pyridinyl]-2-pyridinyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137213620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).