N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide

C28H38N6O — CID 45487515

IUPACN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC(C)C)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C28H38N6O/c1-19(2)18-34-14-12-22(13-15-34)27(35)30-23-9-7-21(8-10-23)17-29-26-24-11-6-20(3)16-25(24)31-28(32-26)33(4)5/h6-11,16,19,22H,12-15,17-18H2,1-5H3,(H,30,35)(H,29,31,32)
InChIKeyGOZXIWWTPDNZDG-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.92
Rot. Bonds8

About N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide

N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide (PubChem CID 45487515) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide
PubChem CID45487515
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC NameN-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide
SMILESCc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC(C)C)CC4)cc3)nc(N(C)C)nc2c1
InChIInChI=1S/C28H38N6O/c1-19(2)18-34-14-12-22(13-15-34)27(35)30-23-9-7-21(8-10-23)17-29-26-24-11-6-20(3)16-25(24)31-28(32-26)33(4)5/h6-11,16,19,22H,12-15,17-18H2,1-5H3,(H,30,35)(H,29,31,32)
InChIKeyGOZXIWWTPDNZDG-UHFFFAOYSA-N
XLogP4.92
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The IUPAC name of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide (CID 45487515) is N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The canonical SMILES for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide is Cc1ccc2c(NCc3ccc(NC(=O)C4CCN(CC(C)C)CC4)cc3)nc(N(C)C)nc2c1.
What is the InChIKey of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
The InChIKey is GOZXIWWTPDNZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O/c1-19(2)18-34-14-12-22(13-15-34)27(35)30-23-9-7-21(8-10-23)17-29-26-24-11-6-20(3)16-25(24)31-28(32-26)33(4)5/h6-11,16,19,22H,12-15,17-18H2,1-5H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide?
N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide has a molecular weight of 474.65 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(dimethylamino)-7-methylquinazolin-4-yl]amino]methyl]phenyl]-1-(2-methylpropyl)piperidine-4-carboxamide is sourced from PubChem (CID 45487515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).