6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

C27H23N7 — CID 144500620

IUPAC6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILES[H]/N=C/c1cc(-c2ccc3nc(-c4cccnc4)nc(NCc4ccccn4)c3c2)ccc1NC
InChIInChI=1S/C27H23N7/c1-29-24-9-7-18(13-21(24)15-28)19-8-10-25-23(14-19)27(32-17-22-6-2-3-12-31-22)34-26(33-25)20-5-4-11-30-16-20/h2-16,28-29H,17H2,1H3,(H,32,33,34)/b28-15+
InChIKeyHSCOJFDWXCSMRK-RWPZCVJISA-N
MW445.53 g/mol
LogP5.41
Rot. Bonds7

About 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine

6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (PubChem CID 144500620) has the molecular formula C27H23N7 and a molecular weight of 445.53 g/mol. Its IUPAC name is 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
PubChem CID144500620
Molecular FormulaC27H23N7
Molecular Weight445.53 g/mol
Exact Mass445.20
IUPAC Name6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine
SMILES[H]/N=C/c1cc(-c2ccc3nc(-c4cccnc4)nc(NCc4ccccn4)c3c2)ccc1NC
InChIInChI=1S/C27H23N7/c1-29-24-9-7-18(13-21(24)15-28)19-8-10-25-23(14-19)27(32-17-22-6-2-3-12-31-22)34-26(33-25)20-5-4-11-30-16-20/h2-16,28-29H,17H2,1H3,(H,32,33,34)/b28-15+
InChIKeyHSCOJFDWXCSMRK-RWPZCVJISA-N
XLogP5.41
TPSA99.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.53
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine (CID 144500620) is 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is [H]/N=C/c1cc(-c2ccc3nc(-c4cccnc4)nc(NCc4ccccn4)c3c2)ccc1NC.
What is the InChIKey of 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
The InChIKey is HSCOJFDWXCSMRK-RWPZCVJISA-N. The full InChI is InChI=1S/C27H23N7/c1-29-24-9-7-18(13-21(24)15-28)19-8-10-25-23(14-19)27(32-17-22-6-2-3-12-31-22)34-26(33-25)20-5-4-11-30-16-20/h2-16,28-29H,17H2,1H3,(H,32,33,34)/b28-15+.
What are the key properties of 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine?
6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine has a molecular weight of 445.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methanimidoyl-4-(methylamino)phenyl]-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 144500620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).