N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C27H28N6O4 — CID 135894352

IUPACN-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIInChI=1S/C27H28N6O4/c34-26(28-5-6-33-7-9-36-10-8-33)18-2-4-24-19(11-18)12-20(16-37-24)25-31-23-3-1-17(21-14-29-30-15-21)13-22(23)27(35)32-25/h1-4,11,13-15,20H,5-10,12,16H2,(H,28,34)(H,29,30)(H,31,32,35)
InChIKeySXNSCKZCSYIOKW-UHFFFAOYSA-N
MW500.56 g/mol
LogP2.09
Rot. Bonds6

About N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 135894352) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID135894352
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC NameN-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2
InChIInChI=1S/C27H28N6O4/c34-26(28-5-6-33-7-9-36-10-8-33)18-2-4-24-19(11-18)12-20(16-37-24)25-31-23-3-1-17(21-14-29-30-15-21)13-22(23)27(35)32-25/h1-4,11,13-15,20H,5-10,12,16H2,(H,28,34)(H,29,30)(H,31,32,35)
InChIKeySXNSCKZCSYIOKW-UHFFFAOYSA-N
XLogP2.09
TPSA125.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-fluoro-3,4-dihydro-2H-1-benzopyran-3-yl)-6-(1H-pyrazol-4-yl)-3,4-dihydroquinazolin-4-one
CID 136141557
2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894328
N-(2-methoxyethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 135894347
N-cyclopropyl-3-(4-oxo-6-(1H-pyrazol-4-yl)-3,4-dihydroquinazolin-2-yl)chroman-6-carboxamide
CID 135894349
3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-chromene-6-carboxamide
CID 135894350
2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 136030684
N-[2-(dimethylamino)ethyl]-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 136044172
2-(6-fluorochroman-3-yl)-8-methoxy-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
CID 136188830
N-(4-(1H-pyrazol-4-yl)phenyl)-6-(4-methylpiperazine-1-carbonyl)chroman-3-carboxamide
CID 44124778
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6-(2-(dimethylamino)ethyl)chroman-3,6-dicarboxamide
CID 44571470
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6,N6-dimethylchroman-3,6-dicarboxamide
CID 44571601
N3-(4-(1H-pyrazol-4-yl)phenyl)-N6-(2-(dimethylamino)ethyl)-N6-methylchroman-3,6-dicarboxamide
CID 44571681

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 135894352) is N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)CC(c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is SXNSCKZCSYIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c34-26(28-5-6-33-7-9-36-10-8-33)18-2-4-24-19(11-18)12-20(16-37-24)25-31-23-3-1-17(21-14-29-30-15-21)13-22(23)27(35)32-25/h1-4,11,13-15,20H,5-10,12,16H2,(H,28,34)(H,29,30)(H,31,32,35).
What are the key properties of N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 500.56 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-3-[4-oxo-6-(1H-pyrazol-4-yl)-3H-quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 135894352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).