N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine

C37H32N6 — CID 167146021

IUPACN-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(C)=C\C(=C(C)C)c1nc(-c2cccc(-c3nc(-c4cc(C)ncc4C)nc4ccccc34)c2)c2ccccc2n1
InChIInChI=1S/C37H32N6/c1-22(2)30(18-24(4)38-6)36-40-32-16-9-7-14-28(32)34(42-36)26-12-11-13-27(20-26)35-29-15-8-10-17-33(29)41-37(43-35)31-19-25(5)39-21-23(31)3/h7-21H,6H2,1-5H3/b24-18-
InChIKeyNOXJJKSYUMUCBH-MOHJPFBDSA-N
MW560.71 g/mol
LogP8.98
Rot. Bonds6

About N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine

N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine (PubChem CID 167146021) has the molecular formula C37H32N6 and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine.

Molecular Properties

Compound NameN-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine
PubChem CID167146021
Molecular FormulaC37H32N6
Molecular Weight560.71 g/mol
Exact Mass560.27
IUPAC NameN-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine
SMILESC=N/C(C)=C\C(=C(C)C)c1nc(-c2cccc(-c3nc(-c4cc(C)ncc4C)nc4ccccc34)c2)c2ccccc2n1
InChIInChI=1S/C37H32N6/c1-22(2)30(18-24(4)38-6)36-40-32-16-9-7-14-28(32)34(42-36)26-12-11-13-27(20-26)35-29-15-8-10-17-33(29)41-37(43-35)31-19-25(5)39-21-23(31)3/h7-21H,6H2,1-5H3/b24-18-
InChIKeyNOXJJKSYUMUCBH-MOHJPFBDSA-N
XLogP8.98
TPSA76.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine with MolForge

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Related Compounds

2-(2,5-dimethyl-4-pyridinyl)-4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazoline
CID 167607453
2-[3-(2,5-dimethyl-4-pyridinyl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146586999
2,5-dimethyl-4-phenylpyridine
CID 603086
N-[2-methyl-5-(2-phenylquinazolin-4-yl)phenyl]methanimine;prop-1-ene
CID 142607195
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
4-(3-isoquinolin-4-ylphenyl)-2-pyridin-2-ylquinazoline
CID 167146078
2-(3,5-diphenylphenyl)-4-phenylquinazoline
CID 155283512
2,4-bis(3,5-diphenylphenyl)quinazoline
CID 146334707
2-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-4-(3-phenylphenyl)quinazoline
CID 118641260
2-(7-phenylnaphthalen-2-yl)-4-[3-[2-(7-phenylnaphthalen-2-yl)quinazolin-4-yl]phenyl]quinazoline
CID 144856190

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine (CID 167146021) is N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine is C=N/C(C)=C\C(=C(C)C)c1nc(-c2cccc(-c3nc(-c4cc(C)ncc4C)nc4ccccc34)c2)c2ccccc2n1.
What is the InChIKey of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
The InChIKey is NOXJJKSYUMUCBH-MOHJPFBDSA-N. The full InChI is InChI=1S/C37H32N6/c1-22(2)30(18-24(4)38-6)36-40-32-16-9-7-14-28(32)34(42-36)26-12-11-13-27(20-26)35-29-15-8-10-17-33(29)41-37(43-35)31-19-25(5)39-21-23(31)3/h7-21H,6H2,1-5H3/b24-18-.
What are the key properties of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine has a molecular weight of 560.71 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 167146021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).