N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

C26H22Cl2N6OS — CID 70697421

IUPACN-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESClc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1Cl
InChIInChI=1S/C26H22Cl2N6OS/c27-20-6-5-17(13-21(20)28)15-34-16-18(19-3-1-2-4-23(19)34)14-29-32-26-30-22-7-12-36-24(22)25(31-26)33-8-10-35-11-9-33/h1-7,12-14,16H,8-11,15H2,(H,30,31,32)/b29-14+
InChIKeyITIYVQPDKCSFSL-IPPBACCNSA-N
MW537.48 g/mol
LogP6.28
Rot. Bonds6

About N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine

N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 70697421) has the molecular formula C26H22Cl2N6OS and a molecular weight of 537.48 g/mol. Its IUPAC name is N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID70697421
Molecular FormulaC26H22Cl2N6OS
Molecular Weight537.48 g/mol
Exact Mass536.10
IUPAC NameN-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESClc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1Cl
InChIInChI=1S/C26H22Cl2N6OS/c27-20-6-5-17(13-21(20)28)15-34-16-18(19-3-1-2-4-23(19)34)14-29-32-26-30-22-7-12-36-24(22)25(31-26)33-8-10-35-11-9-33/h1-7,12-14,16H,8-11,15H2,(H,30,31,32)/b29-14+
InChIKeyITIYVQPDKCSFSL-IPPBACCNSA-N
XLogP6.28
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.48
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 70697421) is N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is Clc1ccc(Cn2cc(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c3ccccc32)cc1Cl.
What is the InChIKey of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is ITIYVQPDKCSFSL-IPPBACCNSA-N. The full InChI is InChI=1S/C26H22Cl2N6OS/c27-20-6-5-17(13-21(20)28)15-34-16-18(19-3-1-2-4-23(19)34)14-29-32-26-30-22-7-12-36-24(22)25(31-26)33-8-10-35-11-9-33/h1-7,12-14,16H,8-11,15H2,(H,30,31,32)/b29-14+.
What are the key properties of N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 537.48 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70697421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).