N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

C28H30N6O2S — CID 53317664

IUPACN-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C28H30N6O2S/c1-34(2)9-10-37-28-23-13-17(21-14-29-30-15-21)3-7-24(23)32-26(33-28)20-12-19-11-18(4-8-25(19)36-16-20)27(35)31-22-5-6-22/h3-4,7-8,11,13-15,20,22H,5-6,9-10,12,16H2,1-2H3,(H,29,30)(H,31,35)
InChIKeyYODMOGHHXNYZIW-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.28
Rot. Bonds8

About N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide

N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (PubChem CID 53317664) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
PubChem CID53317664
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC NameN-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide
SMILESCN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C28H30N6O2S/c1-34(2)9-10-37-28-23-13-17(21-14-29-30-15-21)3-7-24(23)32-26(33-28)20-12-19-11-18(4-8-25(19)36-16-20)27(35)31-22-5-6-22/h3-4,7-8,11,13-15,20,22H,5-6,9-10,12,16H2,1-2H3,(H,29,30)(H,31,35)
InChIKeyYODMOGHHXNYZIW-UHFFFAOYSA-N
XLogP4.28
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The IUPAC name of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide (CID 53317664) is N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is CN(C)CCSc1nc(C2COc3ccc(C(=O)NC4CC4)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
The InChIKey is YODMOGHHXNYZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-34(2)9-10-37-28-23-13-17(21-14-29-30-15-21)3-7-24(23)32-26(33-28)20-12-19-11-18(4-8-25(19)36-16-20)27(35)31-22-5-6-22/h3-4,7-8,11,13-15,20,22H,5-6,9-10,12,16H2,1-2H3,(H,29,30)(H,31,35).
What are the key properties of N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide?
N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[4-[2-(dimethylamino)ethylsulfanyl]-6-(1H-pyrazol-4-yl)quinazolin-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide is sourced from PubChem (CID 53317664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).