2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine

C30H26ClN5O — CID 44532963

IUPAC2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine
SMILESClc1cccc(-c2nc(Nc3ccnc(-c4ccc(CN5CCOCC5)cc4)c3)c3ccccc3n2)c1
InChIInChI=1S/C30H26ClN5O/c31-24-5-3-4-23(18-24)29-34-27-7-2-1-6-26(27)30(35-29)33-25-12-13-32-28(19-25)22-10-8-21(9-11-22)20-36-14-16-37-17-15-36/h1-13,18-19H,14-17,20H2,(H,32,33,34,35)
InChIKeyZSFPWXJNKNXHJU-UHFFFAOYSA-N
MW508.03 g/mol
LogP6.59
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine

2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine (PubChem CID 44532963) has the molecular formula C30H26ClN5O and a molecular weight of 508.03 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine
PubChem CID44532963
Molecular FormulaC30H26ClN5O
Molecular Weight508.03 g/mol
Exact Mass507.18
IUPAC Name2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine
SMILESClc1cccc(-c2nc(Nc3ccnc(-c4ccc(CN5CCOCC5)cc4)c3)c3ccccc3n2)c1
InChIInChI=1S/C30H26ClN5O/c31-24-5-3-4-23(18-24)29-34-27-7-2-1-6-26(27)30(35-29)33-25-12-13-32-28(19-25)22-10-8-21(9-11-22)20-36-14-16-37-17-15-36/h1-13,18-19H,14-17,20H2,(H,32,33,34,35)
InChIKeyZSFPWXJNKNXHJU-UHFFFAOYSA-N
XLogP6.59
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.03
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine (CID 44532963) is 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine is Clc1cccc(-c2nc(Nc3ccnc(-c4ccc(CN5CCOCC5)cc4)c3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine?
The InChIKey is ZSFPWXJNKNXHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O/c31-24-5-3-4-23(18-24)29-34-27-7-2-1-6-26(27)30(35-29)33-25-12-13-32-28(19-25)22-10-8-21(9-11-22)20-36-14-16-37-17-15-36/h1-13,18-19H,14-17,20H2,(H,32,33,34,35).
What are the key properties of 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine?
2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine has a molecular weight of 508.03 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[2-[4-(morpholin-4-ylmethyl)phenyl]-4-pyridinyl]quinazolin-4-amine is sourced from PubChem (CID 44532963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).