4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine

C31H41N5O — CID 118617699

IUPAC4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCN4CCCC4)cc23)CC1
InChIInChI=1S/C31H41N5O/c1-31(14-15-31)30-32-27-11-10-24(34(2)20-21-35-16-6-7-17-35)22-26(27)29(33-30)36-18-12-23(13-19-36)25-8-4-5-9-28(25)37-3/h4-5,8-11,22-23H,6-7,12-21H2,1-3H3
InChIKeyQVRLUJQALLXPID-UHFFFAOYSA-N
MW499.70 g/mol
LogP5.61
Rot. Bonds8

About 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine

4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine (PubChem CID 118617699) has the molecular formula C31H41N5O and a molecular weight of 499.70 g/mol. Its IUPAC name is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine.

Molecular Properties

Compound Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine
PubChem CID118617699
Molecular FormulaC31H41N5O
Molecular Weight499.70 g/mol
Exact Mass499.33
IUPAC Name4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine
SMILESCOc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCN4CCCC4)cc23)CC1
InChIInChI=1S/C31H41N5O/c1-31(14-15-31)30-32-27-11-10-24(34(2)20-21-35-16-6-7-17-35)22-26(27)29(33-30)36-18-12-23(13-19-36)25-8-4-5-9-28(25)37-3/h4-5,8-11,22-23H,6-7,12-21H2,1-3H3
InChIKeyQVRLUJQALLXPID-UHFFFAOYSA-N
XLogP5.61
TPSA44.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine?
The IUPAC name of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine (CID 118617699) is 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine.
What is the SMILES notation for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine?
The canonical SMILES for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine is COc1ccccc1C1CCN(c2nc(C3(C)CC3)nc3ccc(N(C)CCN4CCCC4)cc23)CC1.
What is the InChIKey of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine?
The InChIKey is QVRLUJQALLXPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O/c1-31(14-15-31)30-32-27-11-10-24(34(2)20-21-35-16-6-7-17-35)22-26(27)29(33-30)36-18-12-23(13-19-36)25-8-4-5-9-28(25)37-3/h4-5,8-11,22-23H,6-7,12-21H2,1-3H3.
What are the key properties of 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine?
4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine has a molecular weight of 499.70 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyphenyl)piperidin-1-yl]-N-methyl-2-(1-methylcyclopropyl)-N-(2-pyrrolidin-1-ylethyl)quinazolin-6-amine is sourced from PubChem (CID 118617699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).