6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine

C29H16Cl5N7S2 — CID 159693596

About 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine

6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine (PubChem CID 159693596) has the molecular formula C29H16Cl5N7S2 and a molecular weight of 703.90 g/mol. Its IUPAC name is 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine
• PubChem CID: 159693596
• Molecular Formula: C29H16Cl5N7S2
• Molecular Weight: 703.90 g/mol
• Exact Mass: 700.94
• IUPAC Name: 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine
• SMILES: Clc1cc2c(Cl)nc(-c3ccncc3)nc2s1.Clc1cc2c(NCc3ccc(Cl)c(Cl)c3)nc(-c3ccncc3)nc2s1
• InChI: InChI=1S/C18H11Cl3N4S.C11H5Cl2N3S/c19-13-2-1-10(7-14(13)20)9-23-17-12-8-15(21)26-18(12)25-16(24-17)11-3-5-22-6-4-11;12-8-5-7-9(13)15-10(16-11(7)17-8)6-1-3-14-4-2-6/h1-8H,9H2,(H,23,24,25);1-5H
• InChIKey: MWSKKZCELIIJMQ-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 89.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.90
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine?

The IUPAC name of 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine (CID 159693596) is 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine.

What is the SMILES notation for 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine?

The canonical SMILES for 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine is Clc1cc2c(Cl)nc(-c3ccncc3)nc2s1.Clc1cc2c(NCc3ccc(Cl)c(Cl)c3)nc(-c3ccncc3)nc2s1.

What is the InChIKey of 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine?

The InChIKey is MWSKKZCELIIJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl3N4S.C11H5Cl2N3S/c19-13-2-1-10(7-14(13)20)9-23-17-12-8-15(21)26-18(12)25-16(24-17)11-3-5-22-6-4-11;12-8-5-7-9(13)15-10(16-11(7)17-8)6-1-3-14-4-2-6/h1-8H,9H2,(H,23,24,25);1-5H.

What are the key properties of 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine?

6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine has a molecular weight of 703.90 g/mol, XLogP of 10.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(3,4-dichlorophenyl)methyl]-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine;4,6-dichloro-2-pyridin-4-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 159693596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).