N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine

C23H22N6OS — CID 138682606

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3sc(-c4cccnc4)cc3n2)c1
InChIInChI=1S/C23H22N6OS/c1-16-4-2-5-17(12-16)14-25-28-23-26-19-13-20(18-6-3-7-24-15-18)31-21(19)22(27-23)29-8-10-30-11-9-29/h2-7,12-15H,8-11H2,1H3,(H,26,27,28)/b25-14+
InChIKeyYKAOFQXWLNNPQF-AFUMVMLFSA-N
MW430.54 g/mol
LogP4.34
Rot. Bonds5

About N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine

N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine (PubChem CID 138682606) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
PubChem CID138682606
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3sc(-c4cccnc4)cc3n2)c1
InChIInChI=1S/C23H22N6OS/c1-16-4-2-5-17(12-16)14-25-28-23-26-19-13-20(18-6-3-7-24-15-18)31-21(19)22(27-23)29-8-10-30-11-9-29/h2-7,12-15H,8-11H2,1H3,(H,26,27,28)/b25-14+
InChIKeyYKAOFQXWLNNPQF-AFUMVMLFSA-N
XLogP4.34
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.34
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)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine (CID 138682606) is N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)c3sc(-c4cccnc4)cc3n2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine?
The InChIKey is YKAOFQXWLNNPQF-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H22N6OS/c1-16-4-2-5-17(12-16)14-25-28-23-26-19-13-20(18-6-3-7-24-15-18)31-21(19)22(27-23)29-8-10-30-11-9-29/h2-7,12-15H,8-11H2,1H3,(H,26,27,28)/b25-14+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine has a molecular weight of 430.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 138682606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).