N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine

C24H19ClN4S — CID 28505096

IUPACN'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
SMILESClc1ccc(-c2csc3ncnc(NCCNc4cccc5ccccc45)c23)cc1
InChIInChI=1S/C24H19ClN4S/c25-18-10-8-17(9-11-18)20-14-30-24-22(20)23(28-15-29-24)27-13-12-26-21-7-3-5-16-4-1-2-6-19(16)21/h1-11,14-15,26H,12-13H2,(H,27,28,29)
InChIKeyMPKORPKHEIGYQE-UHFFFAOYSA-N
MW430.96 g/mol
LogP6.69
Rot. Bonds6

About N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine

N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine (PubChem CID 28505096) has the molecular formula C24H19ClN4S and a molecular weight of 430.96 g/mol. Its IUPAC name is N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
PubChem CID28505096
Molecular FormulaC24H19ClN4S
Molecular Weight430.96 g/mol
Exact Mass430.10
IUPAC NameN'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine
SMILESClc1ccc(-c2csc3ncnc(NCCNc4cccc5ccccc45)c23)cc1
InChIInChI=1S/C24H19ClN4S/c25-18-10-8-17(9-11-18)20-14-30-24-22(20)23(28-15-29-24)27-13-12-26-21-7-3-5-16-4-1-2-6-19(16)21/h1-11,14-15,26H,12-13H2,(H,27,28,29)
InChIKeyMPKORPKHEIGYQE-UHFFFAOYSA-N
XLogP6.69
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The IUPAC name of N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine (CID 28505096) is N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine.
What is the SMILES notation for N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The canonical SMILES for N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine is Clc1ccc(-c2csc3ncnc(NCCNc4cccc5ccccc45)c23)cc1.
What is the InChIKey of N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
The InChIKey is MPKORPKHEIGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4S/c25-18-10-8-17(9-11-18)20-14-30-24-22(20)23(28-15-29-24)27-13-12-26-21-7-3-5-16-4-1-2-6-19(16)21/h1-11,14-15,26H,12-13H2,(H,27,28,29).
What are the key properties of N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine?
N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine has a molecular weight of 430.96 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-N-naphthalen-1-ylethane-1,2-diamine is sourced from PubChem (CID 28505096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).