6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile

C23H32N6O2 — CID 177378118

IUPAC6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H32N6O2/c1-28-11-6-17(7-12-28)25-23-18-14-20(30-2)21(15-19(18)26-22(16-24)27-23)31-13-5-10-29-8-3-4-9-29/h14-15,17H,3-13H2,1-2H3,(H,25,26,27)
InChIKeyYYXVQDZRELJUBX-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.88
Rot. Bonds8

About 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile

6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile (PubChem CID 177378118) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile.

Molecular Properties

Compound Name6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile
PubChem CID177378118
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile
SMILESCOc1cc2c(NC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C23H32N6O2/c1-28-11-6-17(7-12-28)25-23-18-14-20(30-2)21(15-19(18)26-22(16-24)27-23)31-13-5-10-29-8-3-4-9-29/h14-15,17H,3-13H2,1-2H3,(H,25,26,27)
InChIKeyYYXVQDZRELJUBX-UHFFFAOYSA-N
XLogP2.88
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothian-4-yl)-6-methoxy-2-(4-methylpiperazin-1-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163809675
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;hydrate
CID 71312000
N-[1-(cyclohexylmethyl)piperidin-4-yl]-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 53315872
4-N-(1,1-dioxothian-4-yl)-6-methoxy-2-N-(methoxymethyl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 163772375
6-methoxy-2-(4-propan-2-yl-1,4-diazepan-1-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 53315861
6,7-dimethoxy-4-(oxan-4-ylamino)quinazoline-2-carbonitrile
CID 177380055
6-methoxy-2-morpholin-4-yl-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714452
6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714730
6-methoxy-2-N,2-N-dimethyl-4-N-(oxan-3-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2,4-diamine
CID 164704339
8-methoxy-N-(3-methylcyclopentyl)-7-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]quinolin-4-amine
CID 162054234
N-cyclobutyl-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)-1,2,3,4-tetrahydroacridin-9-amine
CID 175854650
6-methoxy-2-(2-methyl-1,3-thiazol-5-yl)-N-(oxan-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 163861205

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile?
The IUPAC name of 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile (CID 177378118) is 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile.
What is the SMILES notation for 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile?
The canonical SMILES for 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile is COc1cc2c(NC3CCN(C)CC3)nc(C#N)nc2cc1OCCCN1CCCC1.
What is the InChIKey of 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile?
The InChIKey is YYXVQDZRELJUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-28-11-6-17(7-12-28)25-23-18-14-20(30-2)21(15-19(18)26-22(16-24)27-23)31-13-5-10-29-8-3-4-9-29/h14-15,17H,3-13H2,1-2H3,(H,25,26,27).
What are the key properties of 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile?
6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile has a molecular weight of 424.55 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-[(1-methylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazoline-2-carbonitrile is sourced from PubChem (CID 177378118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).