N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

C25H25Cl2N3O5 — CID 90957183

IUPACN-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3Oc4cc(Cl)cc(C#CCOC(C)C)c4O3)ncnc2cc1OCCCCl
InChIInChI=1S/C25H25Cl2N3O5/c1-15(2)32-8-4-6-16-10-17(27)11-22-23(16)35-25(34-22)30-24-18-12-20(31-3)21(33-9-5-7-26)13-19(18)28-14-29-24/h10-15,25H,5,7-9H2,1-3H3,(H,28,29,30)
InChIKeyVBWUWSZQFOXSPQ-UHFFFAOYSA-N
MW518.40 g/mol
LogP5.24
Rot. Bonds9

About N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine

N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine (PubChem CID 90957183) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
PubChem CID90957183
Molecular FormulaC25H25Cl2N3O5
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC NameN-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
SMILESCOc1cc2c(NC3Oc4cc(Cl)cc(C#CCOC(C)C)c4O3)ncnc2cc1OCCCCl
InChIInChI=1S/C25H25Cl2N3O5/c1-15(2)32-8-4-6-16-10-17(27)11-22-23(16)35-25(34-22)30-24-18-12-20(31-3)21(33-9-5-7-26)13-19(18)28-14-29-24/h10-15,25H,5,7-9H2,1-3H3,(H,28,29,30)
InChIKeyVBWUWSZQFOXSPQ-UHFFFAOYSA-N
XLogP5.24
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine
CID 91078844
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156
N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-6-methoxyquinazolin-4-amine
CID 10347986
4-chloro-7-(3-chloropropoxy)-6-methoxyquinazoline
CID 57447227
2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
CID 91146976
N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine
CID 68881181
N-[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]-[1,3]dioxolo[4,5-b]pyridin-7-amine
CID 68544982
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-[5-fluoro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 68881186
CID 173201398
CID 173201398
N-[5-chloro-7-(4-methoxybut-1-ynyl)-1,3-benzodioxol-4-yl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 68881927
1-[4-[[7-(3-chloropropoxy)-6-methoxyquinazolin-4-yl]amino]phenyl]ethanone;ethane
CID 142929534

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
The IUPAC name of N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine (CID 90957183) is N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
The canonical SMILES for N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine is COc1cc2c(NC3Oc4cc(Cl)cc(C#CCOC(C)C)c4O3)ncnc2cc1OCCCCl.
What is the InChIKey of N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
The InChIKey is VBWUWSZQFOXSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-15(2)32-8-4-6-16-10-17(27)11-22-23(16)35-25(34-22)30-24-18-12-20(31-3)21(33-9-5-7-26)13-19(18)28-14-29-24/h10-15,25H,5,7-9H2,1-3H3,(H,28,29,30).
What are the key properties of N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine?
N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine has a molecular weight of 518.40 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine is sourced from PubChem (CID 90957183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).