N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide

C36H42N6O4 — CID 58829713

IUPACN-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(C)c(-c3ccc4nc(NCCCN5CCOCC5)ncc4c3)c2)ccc1O[C@H](C)C1CC1
InChIInChI=1S/C36H42N6O4/c1-23-5-6-28(35(44)40-30-10-12-34(33(21-30)39-25(3)43)46-24(2)26-7-8-26)20-31(23)27-9-11-32-29(19-27)22-38-36(41-32)37-13-4-14-42-15-17-45-18-16-42/h5-6,9-12,19-22,24,26H,4,7-8,13-18H2,1-3H3,(H,39,43)(H,40,44)(H,37,38,41)/t24-/m1/s1
InChIKeyOMKGBDGYOGVWTO-XMMPIXPASA-N
MW622.77 g/mol
LogP6.13
Rot. Bonds12

About N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide

N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide (PubChem CID 58829713) has the molecular formula C36H42N6O4 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
PubChem CID58829713
Molecular FormulaC36H42N6O4
Molecular Weight622.77 g/mol
Exact Mass622.33
IUPAC NameN-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(C)c(-c3ccc4nc(NCCCN5CCOCC5)ncc4c3)c2)ccc1O[C@H](C)C1CC1
InChIInChI=1S/C36H42N6O4/c1-23-5-6-28(35(44)40-30-10-12-34(33(21-30)39-25(3)43)46-24(2)26-7-8-26)20-31(23)27-9-11-32-29(19-27)22-38-36(41-32)37-13-4-14-42-15-17-45-18-16-42/h5-6,9-12,19-22,24,26H,4,7-8,13-18H2,1-3H3,(H,39,43)(H,40,44)(H,37,38,41)/t24-/m1/s1
InChIKeyOMKGBDGYOGVWTO-XMMPIXPASA-N
XLogP6.13
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.77
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinazolin-6-yl]benzamide
CID 58829888
N-cyclopropyl-4-methyl-3-[2-[2-(propan-2-ylamino)ethylamino]quinazolin-6-yl]benzamide
CID 58829322
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-N-[4-fluoro-3-[(2-methoxyacetyl)amino]phenyl]-4-methylbenzamide
CID 58829135
N-cyclopropyl-4-methyl-3-[2-(2-morpholin-4-ylethylamino)quinolin-6-yl]benzamide
CID 58829076
3-(2-aminoquinazolin-6-yl)-N-[3-chloro-4-(2-piperidin-1-ylethoxy)phenyl]-4-methylbenzamide
CID 58829593
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(6-morpholin-4-yl-3-pyridinyl)benzamide
CID 58829523
N-cyclopropyl-4-methyl-3-[2-[[(2R)-1-propan-2-ylpyrrolidin-2-yl]methylamino]quinazolin-6-yl]benzamide
CID 58829618
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
CID 58829472
N-cyclopropyl-4-methyl-3-[2-[(1-methylpyrrolidin-2-yl)methylamino]quinazolin-6-yl]benzamide
CID 69461402
N-cyclopropyl-3-[2-[2-(ethylamino)ethylamino]quinazolin-6-yl]-4-methylbenzamide
CID 71273125
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132

Frequently Asked Questions

What is the IUPAC name of N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The IUPAC name of N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide (CID 58829713) is N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide is CC(=O)Nc1cc(NC(=O)c2ccc(C)c(-c3ccc4nc(NCCCN5CCOCC5)ncc4c3)c2)ccc1O[C@H](C)C1CC1.
What is the InChIKey of N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
The InChIKey is OMKGBDGYOGVWTO-XMMPIXPASA-N. The full InChI is InChI=1S/C36H42N6O4/c1-23-5-6-28(35(44)40-30-10-12-34(33(21-30)39-25(3)43)46-24(2)26-7-8-26)20-31(23)27-9-11-32-29(19-27)22-38-36(41-32)37-13-4-14-42-15-17-45-18-16-42/h5-6,9-12,19-22,24,26H,4,7-8,13-18H2,1-3H3,(H,39,43)(H,40,44)(H,37,38,41)/t24-/m1/s1.
What are the key properties of N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide?
N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide has a molecular weight of 622.77 g/mol, XLogP of 6.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetamido-4-[(1R)-1-cyclopropylethoxy]phenyl]-4-methyl-3-[2-(3-morpholin-4-ylpropylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58829713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).