6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine

C23H25N7OS — CID 138681720

IUPAC6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3cc(-c4c(C)n[nH]c4C)sc3n2)c1
InChIInChI=1S/C23H25N7OS/c1-14-5-4-6-17(11-14)13-24-29-23-25-21(30-7-9-31-10-8-30)18-12-19(32-22(18)26-23)20-15(2)27-28-16(20)3/h4-6,11-13H,7-10H2,1-3H3,(H,27,28)(H,25,26,29)/b24-13+
InChIKeyQKBGMPMNHURTJZ-ZMOGYAJESA-N
MW447.57 g/mol
LogP4.29
Rot. Bonds5

About 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine

6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine (PubChem CID 138681720) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine
PubChem CID138681720
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3cc(-c4c(C)n[nH]c4C)sc3n2)c1
InChIInChI=1S/C23H25N7OS/c1-14-5-4-6-17(11-14)13-24-29-23-25-21(30-7-9-31-10-8-30)18-12-19(32-22(18)26-23)20-15(2)27-28-16(20)3/h4-6,11-13H,7-10H2,1-3H3,(H,27,28)(H,25,26,29)/b24-13+
InChIKeyQKBGMPMNHURTJZ-ZMOGYAJESA-N
XLogP4.29
TPSA91.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.29
H-Bond Donors ≤ 52
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 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine (CID 138681720) is 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)c3cc(-c4c(C)n[nH]c4C)sc3n2)c1.
What is the InChIKey of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine?
The InChIKey is QKBGMPMNHURTJZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H25N7OS/c1-14-5-4-6-17(11-14)13-24-29-23-25-21(30-7-9-31-10-8-30)18-12-19(32-22(18)26-23)20-15(2)27-28-16(20)3/h4-6,11-13H,7-10H2,1-3H3,(H,27,28)(H,25,26,29)/b24-13+.
What are the key properties of 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine?
6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine has a molecular weight of 447.57 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138681720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).