N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine

C25H25Cl2N3O5 — CID 91078844

IUPACN-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine
SMILESCOCC#Cc1ccc(Cl)c2c1O[C@H](Nc1ncnc3cc(OCCCCl)cc(OC(C)C)c13)O2
InChIInChI=1S/C25H25Cl2N3O5/c1-15(2)33-20-13-17(32-11-5-9-26)12-19-21(20)24(29-14-28-19)30-25-34-22-16(6-4-10-31-3)7-8-18(27)23(22)35-25/h7-8,12-15,25H,5,9-11H2,1-3H3,(H,28,29,30)/t25-/m0/s1
InChIKeyFLHAUQCCKGECOY-VWLOTQADSA-N
MW518.40 g/mol
LogP5.24
Rot. Bonds9

About N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine

N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine (PubChem CID 91078844) has the molecular formula C25H25Cl2N3O5 and a molecular weight of 518.40 g/mol. Its IUPAC name is N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine
PubChem CID91078844
Molecular FormulaC25H25Cl2N3O5
Molecular Weight518.40 g/mol
Exact Mass517.12
IUPAC NameN-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine
SMILESCOCC#Cc1ccc(Cl)c2c1O[C@H](Nc1ncnc3cc(OCCCCl)cc(OC(C)C)c13)O2
InChIInChI=1S/C25H25Cl2N3O5/c1-15(2)33-20-13-17(32-11-5-9-26)12-19-21(20)24(29-14-28-19)30-25-34-22-16(6-4-10-31-3)7-8-18(27)23(22)35-25/h7-8,12-15,25H,5,9-11H2,1-3H3,(H,28,29,30)/t25-/m0/s1
InChIKeyFLHAUQCCKGECOY-VWLOTQADSA-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'}

Analyze N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine with MolForge

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Related Compounds

N-[6-chloro-4-(3-propan-2-yloxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 90957183
6-chloro-N-[7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-propan-2-yloxyquinazolin-4-yl]-[1,3]dioxolo[4,5-b]pyridin-7-amine
CID 10368714
N-(5-chloro-2-methoxypyrimidin-4-yl)-7-(3-morpholin-4-ylpropoxy)-5-propan-2-yloxyquinazolin-4-amine
CID 11488696
N-(5-chloro-2-methoxy-4-pyridinyl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 91433483
N-(5-chloro-2-methoxypyrimidin-4-yl)-5-propan-2-yloxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-amine
CID 11317087
N-(3-chloro-6-methoxypyrazin-2-yl)-5-propan-2-yloxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 11477003
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
N-(2-chloro-5-methoxyphenyl)-7-methoxy-5-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 11973907
N-[5-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-4-yl]-7-ethoxy-6-methoxyquinazolin-4-amine
CID 68881181
N-(5-chloro-1,3-benzodioxol-4-yl)-5-(oxan-4-yloxy)-7-[2-[4-(trideuteriomethyl)piperazin-1-yl]ethoxy]quinazolin-4-amine
CID 173003015
2-[3-[6-chloro-7-[(6,7-dimethoxyquinazolin-4-yl)amino]-1,3-benzodioxol-4-yl]prop-2-ynoxy]propanamide
CID 91146976
N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-7-methoxy-5-propan-2-yloxyquinazolin-4-amine
CID 157491265

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The IUPAC name of 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) is N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine.
What is the SMILES notation for N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The canonical SMILES for N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine is COCC#Cc1ccc(Cl)c2c1O[C@H](Nc1ncnc3cc(OCCCCl)cc(OC(C)C)c13)O2.
What is the InChIKey of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
The InChIKey is FLHAUQCCKGECOY-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25Cl2N3O5/c1-15(2)33-20-13-17(32-11-5-9-26)12-19-21(20)24(29-14-28-19)30-25-34-22-16(6-4-10-31-3)7-8-18(27)23(22)35-25/h7-8,12-15,25H,5,9-11H2,1-3H3,(H,28,29,30)/t25-/m0/s1.
What are the key properties of N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine?
N-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-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-[(2S)-4-chloro-7-(3-methoxyprop-1-ynyl)-1,3-benzodioxol-2-yl]-7-(3-chloropropoxy)-5-propan-2-yloxyquinazolin-4-amine is sourced from PubChem (CID 91078844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).