2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane

C32H53N5O — CID 158546455

IUPAC2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane
SMILESC.COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCCN1CCCC1
InChIInChI=1S/C31H49N5O.CH4/c1-23(2)36-19-14-26(15-20-36)32-31-27-22-29(37-3)25(13-7-8-16-35-17-9-10-18-35)21-28(27)33-30(34-31)24-11-5-4-6-12-24;/h21-24,26H,4-20H2,1-3H3,(H,32,33,34);1H4
InChIKeyHPECLBOBNMBWGM-UHFFFAOYSA-N
MW523.81 g/mol
LogP7.03
Rot. Bonds10

About 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane

2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane (PubChem CID 158546455) has the molecular formula C32H53N5O and a molecular weight of 523.81 g/mol. Its IUPAC name is 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane.

Molecular Properties

Compound Name2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane
PubChem CID158546455
Molecular FormulaC32H53N5O
Molecular Weight523.81 g/mol
Exact Mass523.43
IUPAC Name2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane
SMILESC.COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCCN1CCCC1
InChIInChI=1S/C31H49N5O.CH4/c1-23(2)36-19-14-26(15-20-36)32-31-27-22-29(37-3)25(13-7-8-16-35-17-9-10-18-35)21-28(27)33-30(34-31)24-11-5-4-6-12-24;/h21-24,26H,4-20H2,1-3H3,(H,32,33,34);1H4
InChIKeyHPECLBOBNMBWGM-UHFFFAOYSA-N
XLogP7.03
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.81
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine;hydrate
CID 71312000
6-methoxy-2-(oxan-4-yl)-N-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 72714730
7-(3-aminopropyl)-2-cyclohexyl-6-fluoro-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 155516671
2-cyclohexyl-7-N-[2-(dimethylamino)ethyl]-6-methoxy-4-N-(1-propan-2-ylpiperidin-4-yl)quinazoline-4,7-diamine
CID 155553711
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-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-piperidin-1-yl-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761687
N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-2-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-4-amine
CID 53315882
2-(4-benzyl-1,4-diazepan-1-yl)-6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 53315859
7-[5-(4,5-dimethylazepan-1-yl)pent-1-ynyl]-6-methoxy-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 170126022
6-methoxy-2-(4-methylpiperazin-1-yl)-7-(4-piperidin-1-ylbut-1-ynyl)-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761648
6-methoxy-7-[4-(4-methylpiperidin-1-yl)but-1-ynyl]-2-piperidin-1-yl-N-(1-propan-2-ylpiperidin-4-yl)quinazolin-4-amine
CID 162761801

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane?
The IUPAC name of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane (CID 158546455) is 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane.
What is the SMILES notation for 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane?
The canonical SMILES for 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane is C.COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1CCCCN1CCCC1.
What is the InChIKey of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane?
The InChIKey is HPECLBOBNMBWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O.CH4/c1-23(2)36-19-14-26(15-20-36)32-31-27-22-29(37-3)25(13-7-8-16-35-17-9-10-18-35)21-28(27)33-30(34-31)24-11-5-4-6-12-24;/h21-24,26H,4-20H2,1-3H3,(H,32,33,34);1H4.
What are the key properties of 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane?
2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane has a molecular weight of 523.81 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-7-(4-pyrrolidin-1-ylbutyl)quinazolin-4-amine;methane is sourced from PubChem (CID 158546455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).