[5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

C21H31N5O3 — CID 138382002

IUPAC[5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCCCCN1CC2CN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2(CO)C1
InChIInChI=1S/C21H31N5O3/c1-4-5-6-25-9-14-10-26(12-21(14,11-25)13-27)20-23-16-8-18(29-3)17(28-2)7-15(16)19(22)24-20/h7-8,14,27H,4-6,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyLBCCIASQDZSOGV-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.76
Rot. Bonds7

About [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol

[5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 138382002) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
PubChem CID138382002
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Name[5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
SMILESCCCCN1CC2CN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2(CO)C1
InChIInChI=1S/C21H31N5O3/c1-4-5-6-25-9-14-10-26(12-21(14,11-25)13-27)20-23-16-8-18(29-3)17(28-2)7-15(16)19(22)24-20/h7-8,14,27H,4-6,9-13H2,1-3H3,(H2,22,23,24)
InChIKeyLBCCIASQDZSOGV-UHFFFAOYSA-N
XLogP1.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

(3S,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 155912195
2-(3-azabicyclo[3.2.2]nonan-3-yl)-6,7-dimethoxyquinazolin-4-amine
CID 134117178
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
CID 22442243
2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
CID 3031652
2-(4-but-3-ynylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133453712
6,7-dimethoxy-2-(3-phenylpyrrolidin-1-yl)quinazolin-4-amine
CID 133299996
6,7-dimethoxy-2-[(3R)-3-methyl-3-phenylpiperidin-1-yl]quinazolin-4-amine
CID 97272016
1-[[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]methyl]cyclopentan-1-ol
CID 57012621
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-N-butyl-3-oxopropanamide
CID 19063102
2-(4-cyclopropylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133299285

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol (CID 138382002) is [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is CCCCN1CC2CN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2(CO)C1.
What is the InChIKey of [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is LBCCIASQDZSOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-4-5-6-25-9-14-10-26(12-21(14,11-25)13-27)20-23-16-8-18(29-3)17(28-2)7-15(16)19(22)24-20/h7-8,14,27H,4-6,9-13H2,1-3H3,(H2,22,23,24).
What are the key properties of [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol?
[5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 401.51 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2-butyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 138382002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).