N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine

C27H31N5O2 — CID 22030964

IUPACN-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4[nH]c(C)c(C)c4c3)ncnc2cc1OC/C=C/CN1CCCC1
InChIInChI=1S/C27H31N5O2/c1-18-19(2)30-23-9-8-20(14-21(18)23)31-27-22-15-25(33-3)26(16-24(22)28-17-29-27)34-13-7-6-12-32-10-4-5-11-32/h6-9,14-17,30H,4-5,10-13H2,1-3H3,(H,28,29,31)/b7-6+
InChIKeyZPOXLMUTBWITFZ-VOTSOKGWSA-N
MW457.58 g/mol
LogP5.51
Rot. Bonds8

About N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine

N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine (PubChem CID 22030964) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine
PubChem CID22030964
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc4[nH]c(C)c(C)c4c3)ncnc2cc1OC/C=C/CN1CCCC1
InChIInChI=1S/C27H31N5O2/c1-18-19(2)30-23-9-8-20(14-21(18)23)31-27-22-15-25(33-3)26(16-24(22)28-17-29-27)34-13-7-6-12-32-10-4-5-11-32/h6-9,14-17,30H,4-5,10-13H2,1-3H3,(H,28,29,31)/b7-6+
InChIKeyZPOXLMUTBWITFZ-VOTSOKGWSA-N
XLogP5.51
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dimethyl-1H-indol-5-yl)-7-(furan-2-ylmethoxy)-6-methoxyquinazolin-4-amine
CID 22030706
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-phosphanylphenyl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 129263058
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
N-(1H-indol-5-yl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 22030671
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-[3-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)propoxy]quinazolin-4-amine
CID 90337684
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-prop-2-enoxyquinazolin-4-amine
CID 21098401
1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
CID 69051856
(E)-N-[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11691761

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
The IUPAC name of N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine (CID 22030964) is N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine.
What is the SMILES notation for N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
The canonical SMILES for N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc4[nH]c(C)c(C)c4c3)ncnc2cc1OC/C=C/CN1CCCC1.
What is the InChIKey of N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
The InChIKey is ZPOXLMUTBWITFZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-18-19(2)30-23-9-8-20(14-21(18)23)31-27-22-15-25(33-3)26(16-24(22)28-17-29-27)34-13-7-6-12-32-10-4-5-11-32/h6-9,14-17,30H,4-5,10-13H2,1-3H3,(H,28,29,31)/b7-6+.
What are the key properties of N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine?
N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine has a molecular weight of 457.58 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethyl-1H-indol-5-yl)-6-methoxy-7-[(E)-4-pyrrolidin-1-ylbut-2-enoxy]quinazolin-4-amine is sourced from PubChem (CID 22030964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).