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

C26H23ClN6OS — CID 70689093

IUPACN-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESClc1ccccc1Cn1cc(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)c2ccccc21
InChIInChI=1S/C26H23ClN6OS/c27-21-7-3-1-5-18(21)16-33-17-19(20-6-2-4-8-23(20)33)15-28-31-26-29-22-9-14-35-24(22)25(30-26)32-10-12-34-13-11-32/h1-9,14-15,17H,10-13,16H2,(H,29,30,31)/b28-15+
InChIKeyMQPJHRRZKJGNQQ-RWPZCVJISA-N
MW503.03 g/mol
LogP5.63
Rot. Bonds6

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

N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 70689093) has the molecular formula C26H23ClN6OS and a molecular weight of 503.03 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID70689093
Molecular FormulaC26H23ClN6OS
Molecular Weight503.03 g/mol
Exact Mass502.13
IUPAC NameN-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
SMILESClc1ccccc1Cn1cc(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)c2ccccc21
InChIInChI=1S/C26H23ClN6OS/c27-21-7-3-1-5-18(21)16-33-17-19(20-6-2-4-8-23(20)33)15-28-31-26-29-22-9-14-35-24(22)25(30-26)32-10-12-34-13-11-32/h1-9,14-15,17H,10-13,16H2,(H,29,30,31)/b28-15+
InChIKeyMQPJHRRZKJGNQQ-RWPZCVJISA-N
XLogP5.63
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.63
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-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine (CID 70689093) is N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is Clc1ccccc1Cn1cc(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)c2ccccc21.
What is the InChIKey of N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is MQPJHRRZKJGNQQ-RWPZCVJISA-N. The full InChI is InChI=1S/C26H23ClN6OS/c27-21-7-3-1-5-18(21)16-33-17-19(20-6-2-4-8-23(20)33)15-28-31-26-29-22-9-14-35-24(22)25(30-26)32-10-12-34-13-11-32/h1-9,14-15,17H,10-13,16H2,(H,29,30,31)/b28-15+.
What are the key properties of N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 503.03 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 70689093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).