tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate

C31H35IN6O4 — CID 89367134

IUPACtert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate
SMILESC/C(=N\OCCN(C)C(=O)OC(C)(C)C)c1ccc2ncnc(Nc3ccc(OCc4cccnc4)c(CI)c3)c2c1
InChIInChI=1S/C31H35IN6O4/c1-21(37-41-14-13-38(5)30(39)42-31(2,3)4)23-8-10-27-26(16-23)29(35-20-34-27)36-25-9-11-28(24(15-25)17-32)40-19-22-7-6-12-33-18-22/h6-12,15-16,18,20H,13-14,17,19H2,1-5H3,(H,34,35,36)/b37-21+
InChIKeyKCKOTRUHSNIAKW-FDALDRLYSA-N
MW682.56 g/mol
LogP6.89
Rot. Bonds11

About tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate

tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate (PubChem CID 89367134) has the molecular formula C31H35IN6O4 and a molecular weight of 682.56 g/mol. Its IUPAC name is tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate
PubChem CID89367134
Molecular FormulaC31H35IN6O4
Molecular Weight682.56 g/mol
Exact Mass682.18
IUPAC Nametert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate
SMILESC/C(=N\OCCN(C)C(=O)OC(C)(C)C)c1ccc2ncnc(Nc3ccc(OCc4cccnc4)c(CI)c3)c2c1
InChIInChI=1S/C31H35IN6O4/c1-21(37-41-14-13-38(5)30(39)42-31(2,3)4)23-8-10-27-26(16-23)29(35-20-34-27)36-25-9-11-28(24(15-25)17-32)40-19-22-7-6-12-33-18-22/h6-12,15-16,18,20H,13-14,17,19H2,1-5H3,(H,34,35,36)/b37-21+
InChIKeyKCKOTRUHSNIAKW-FDALDRLYSA-N
XLogP6.89
TPSA111.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.56
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazolin-6-yl]ethanone
CID 89367136
3-pyridin-3-yl-1-[4-(quinazolin-4-ylamino)phenyl]propan-1-one
CID 174799439
tert-butyl N-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]oxymethyl]benzoyl]amino]-N-phenylcarbamate
CID 68905181
tert-butyl N-methyl-N-[3-(pyridin-3-ylmethylamino)propyl]carbamate
CID 103647372
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(E)-N-[2-(ethylamino)ethoxy]-C-prop-1-ynylcarbonimidoyl]quinazolin-4-amine
CID 87393882
N-[3-[(E)-N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 142929583
N-[3-[N-[(4-fluorophenyl)methoxy]-C-methylcarbonimidoyl]phenyl]quinazolin-4-amine
CID 73081577
1-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]but-2-yn-1-one;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-iodoquinazolin-4-amine
CID 160736344
tert-butyl 3-[4-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]phenyl]prop-2-enoate
CID 68905163
(E)-3-[4-(3-methyl-4-pyridin-3-yloxyanilino)quinazolin-6-yl]prop-2-en-1-ol
CID 22484233
2-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enoic acid
CID 18535943
tert-butyl N-[3-[4-[3-(hydroxymethyl)-4-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]propyl]-N-methylcarbamate
CID 118548411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate (CID 89367134) is tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate is C/C(=N\OCCN(C)C(=O)OC(C)(C)C)c1ccc2ncnc(Nc3ccc(OCc4cccnc4)c(CI)c3)c2c1.
What is the InChIKey of tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate?
The InChIKey is KCKOTRUHSNIAKW-FDALDRLYSA-N. The full InChI is InChI=1S/C31H35IN6O4/c1-21(37-41-14-13-38(5)30(39)42-31(2,3)4)23-8-10-27-26(16-23)29(35-20-34-27)36-25-9-11-28(24(15-25)17-32)40-19-22-7-6-12-33-18-22/h6-12,15-16,18,20H,13-14,17,19H2,1-5H3,(H,34,35,36)/b37-21+.
What are the key properties of tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate?
tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate has a molecular weight of 682.56 g/mol, XLogP of 6.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(E)-1-[4-[3-(iodomethyl)-4-(pyridin-3-ylmethoxy)anilino]quinazolin-6-yl]ethylideneamino]oxyethyl]-N-methylcarbamate is sourced from PubChem (CID 89367134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).