N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide

C30H36N6O2 — CID 164766908

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3ccc(NC4CCOCC4)c(C)c3)nc3ccc(C)cc23)c1C
InChIInChI=1S/C30H36N6O2/c1-6-36-21(4)23(17-31-36)18-35(5)30(37)28-25-15-19(2)7-9-27(25)33-29(34-28)22-8-10-26(20(3)16-22)32-24-11-13-38-14-12-24/h7-10,15-17,24,32H,6,11-14,18H2,1-5H3
InChIKeyLUZQBTBTQNDIBC-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.30
Rot. Bonds7

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide (PubChem CID 164766908) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide
PubChem CID164766908
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3ccc(NC4CCOCC4)c(C)c3)nc3ccc(C)cc23)c1C
InChIInChI=1S/C30H36N6O2/c1-6-36-21(4)23(17-31-36)18-35(5)30(37)28-25-15-19(2)7-9-27(25)33-29(34-28)22-8-10-26(20(3)16-22)32-24-11-13-38-14-12-24/h7-10,15-17,24,32H,6,11-14,18H2,1-5H3
InChIKeyLUZQBTBTQNDIBC-UHFFFAOYSA-N
XLogP5.30
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(oxan-4-ylamino)phenyl]-N-methylquinazoline-4-carboxamide
CID 167060232
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-(5-methyl-1,2,3,4-tetrahydroquinolin-7-yl)quinazoline-4-carboxamide
CID 165041803
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-(methylaminomethyl)phenyl]quinazoline-4-carboxamide
CID 164767123
tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate
CID 167060495
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide
CID 167060184
6-chloro-2-(3-cyanophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
CID 164767357
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide
CID 167060206
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-N-methyl-2-(3-methylimidazol-4-yl)quinazoline-4-carboxamide
CID 167060468
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
CID 164767331
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-(1-pyrrolidin-3-ylpyrazol-4-yl)quinazoline-4-carboxamide
CID 164767007
[6-chloro-2-[3-methyl-5-(oxan-4-ylamino)phenyl]quinazolin-4-yl]-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylamino]methanol
CID 167060157
6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
CID 164767163

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide (CID 164766908) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3ccc(NC4CCOCC4)c(C)c3)nc3ccc(C)cc23)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide?
The InChIKey is LUZQBTBTQNDIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-6-36-21(4)23(17-31-36)18-35(5)30(37)28-25-15-19(2)7-9-27(25)33-29(34-28)22-8-10-26(20(3)16-22)32-24-11-13-38-14-12-24/h7-10,15-17,24,32H,6,11-14,18H2,1-5H3.
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide is sourced from PubChem (CID 164766908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).