N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

C34H55N7O2 — CID 53315879

IUPACN-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C34H55N7O2/c1-38-15-9-19-41(23-22-38)34-36-30-26-32(43-24-10-18-39-16-7-4-8-17-39)31(42-2)25-29(30)33(37-34)35-27-13-20-40(21-14-27)28-11-5-3-6-12-28/h25-28H,3-24H2,1-2H3,(H,35,36,37)
InChIKeyIIMUZXZNXNSSBG-UHFFFAOYSA-N
MW593.86 g/mol
LogP5.24
Rot. Bonds10

About N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine

N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (PubChem CID 53315879) has the molecular formula C34H55N7O2 and a molecular weight of 593.86 g/mol. Its IUPAC name is N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
PubChem CID53315879
Molecular FormulaC34H55N7O2
Molecular Weight593.86 g/mol
Exact Mass593.44
IUPAC NameN-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
SMILESCOc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIInChI=1S/C34H55N7O2/c1-38-15-9-19-41(23-22-38)34-36-30-26-32(43-24-10-18-39-16-7-4-8-17-39)31(42-2)25-29(30)33(37-34)35-27-13-20-40(21-14-27)28-11-5-3-6-12-28/h25-28H,3-24H2,1-2H3,(H,35,36,37)
InChIKeyIIMUZXZNXNSSBG-UHFFFAOYSA-N
XLogP5.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.86
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The IUPAC name of N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine (CID 53315879) is N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine.
What is the SMILES notation for N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The canonical SMILES for N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1.
What is the InChIKey of N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
The InChIKey is IIMUZXZNXNSSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N7O2/c1-38-15-9-19-41(23-22-38)34-36-30-26-32(43-24-10-18-39-16-7-4-8-17-39)31(42-2)25-29(30)33(37-34)35-27-13-20-40(21-14-27)28-11-5-3-6-12-28/h25-28H,3-24H2,1-2H3,(H,35,36,37).
What are the key properties of N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine?
N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine has a molecular weight of 593.86 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpiperidin-4-yl)-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine is sourced from PubChem (CID 53315879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).