N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide

C28H29N7O3 — CID 167135606

IUPACN-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide
SMILESC=C(C)C(CO)CN(C=O)c1ccc2ncnc(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3)c2c1
InChIInChI=1S/C28H29N7O3/c1-18(2)20(14-36)13-35(17-37)22-5-6-25-24(11-22)28(33-16-32-25)34-21-4-7-26(19(3)10-21)38-23-8-9-30-27(12-23)31-15-29/h4-12,15-17,20,36H,1,13-14H2,2-3H3,(H2,29,30,31)(H,32,33,34)
InChIKeyBGUAQIHXBXSZAU-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.64
Rot. Bonds11

About N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide

N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide (PubChem CID 167135606) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide.

Molecular Properties

Compound NameN-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide
PubChem CID167135606
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC NameN-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide
SMILESC=C(C)C(CO)CN(C=O)c1ccc2ncnc(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3)c2c1
InChIInChI=1S/C28H29N7O3/c1-18(2)20(14-36)13-35(17-37)22-5-6-25-24(11-22)28(33-16-32-25)34-21-4-7-26(19(3)10-21)38-23-8-9-30-27(12-23)31-15-29/h4-12,15-17,20,36H,1,13-14H2,2-3H3,(H2,29,30,31)(H,32,33,34)
InChIKeyBGUAQIHXBXSZAU-UHFFFAOYSA-N
XLogP4.64
TPSA138.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-2-propylpentanamide
CID 71196517
1,1,3-trimethyl-3-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]quinazolin-6-yl]urea
CID 58140170
(E)-3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 22484233
5-hydroxy-N-methyl-N-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]pent-2-ynamide
CID 162431826
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
6-methanehydrazonoyl-N-(3-methyl-4-phenoxyphenyl)quinazolin-4-amine
CID 67424710
2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]propanamide
CID 69461106
2-methoxy-N-[(E)-2-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]ethenyl]acetamide
CID 102251503
ethyl N-[(Z)-3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 90656920
1-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]-3-methoxypropan-2-one
CID 58140197
6-[(E)-3-aminoprop-1-enyl]-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazolin-4-amine
CID 22484234
(1R)-1-[5-[2-methyl-4-[(6-nitroquinazolin-4-yl)amino]phenoxy]-2-pyridinyl]ethane-1,2-diol
CID 162431881

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide?
The IUPAC name of N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide (CID 167135606) is N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide.
What is the SMILES notation for N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide?
The canonical SMILES for N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide is C=C(C)C(CO)CN(C=O)c1ccc2ncnc(Nc3ccc(Oc4ccnc(/N=C/N)c4)c(C)c3)c2c1.
What is the InChIKey of N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide?
The InChIKey is BGUAQIHXBXSZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-18(2)20(14-36)13-35(17-37)22-5-6-25-24(11-22)28(33-16-32-25)34-21-4-7-26(19(3)10-21)38-23-8-9-30-27(12-23)31-15-29/h4-12,15-17,20,36H,1,13-14H2,2-3H3,(H2,29,30,31)(H,32,33,34).
What are the key properties of N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide?
N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide has a molecular weight of 511.59 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[2-(aminomethylideneamino)-4-pyridinyl]oxy]-3-methylanilino]quinazolin-6-yl]-N-[2-(hydroxymethyl)-3-methylbut-3-enyl]formamide is sourced from PubChem (CID 167135606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).