N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide

C35H34N4O — CID 68947229

IUPACN-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide
SMILESO=C(CCc1ccccc1)N(Cc1cccc(-c2ccc3ncnc(NCCc4ccccc4)c3c2)c1)C1CC1
InChIInChI=1S/C35H34N4O/c40-34(19-14-26-8-3-1-4-9-26)39(31-16-17-31)24-28-12-7-13-29(22-28)30-15-18-33-32(23-30)35(38-25-37-33)36-21-20-27-10-5-2-6-11-27/h1-13,15,18,22-23,25,31H,14,16-17,19-21,24H2,(H,36,37,38)
InChIKeyMYUQAKBJXCRJQG-UHFFFAOYSA-N
MW526.68 g/mol
LogP7.08
Rot. Bonds11

About N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide

N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide (PubChem CID 68947229) has the molecular formula C35H34N4O and a molecular weight of 526.68 g/mol. Its IUPAC name is N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide
PubChem CID68947229
Molecular FormulaC35H34N4O
Molecular Weight526.68 g/mol
Exact Mass526.27
IUPAC NameN-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide
SMILESO=C(CCc1ccccc1)N(Cc1cccc(-c2ccc3ncnc(NCCc4ccccc4)c3c2)c1)C1CC1
InChIInChI=1S/C35H34N4O/c40-34(19-14-26-8-3-1-4-9-26)39(31-16-17-31)24-28-12-7-13-29(22-28)30-15-18-33-32(23-30)35(38-25-37-33)36-21-20-27-10-5-2-6-11-27/h1-13,15,18,22-23,25,31H,14,16-17,19-21,24H2,(H,36,37,38)
InChIKeyMYUQAKBJXCRJQG-UHFFFAOYSA-N
XLogP7.08
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide?
The IUPAC name of N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide (CID 68947229) is N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide is O=C(CCc1ccccc1)N(Cc1cccc(-c2ccc3ncnc(NCCc4ccccc4)c3c2)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide?
The InChIKey is MYUQAKBJXCRJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O/c40-34(19-14-26-8-3-1-4-9-26)39(31-16-17-31)24-28-12-7-13-29(22-28)30-15-18-33-32(23-30)35(38-25-37-33)36-21-20-27-10-5-2-6-11-27/h1-13,15,18,22-23,25,31H,14,16-17,19-21,24H2,(H,36,37,38).
What are the key properties of N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide?
N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide has a molecular weight of 526.68 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-phenyl-N-[[3-[4-(2-phenylethylamino)quinazolin-6-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 68947229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).