2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine

C28H26N6O2 — CID 129384014

IUPAC2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine
SMILESCOc1ccc2c(c1)C[C@@H](c1nc(NCCc3cccnc3)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIInChI=1S/C28H26N6O2/c1-35-23-5-7-26-20(12-23)11-21(17-36-26)27-33-25-6-4-19(22-15-31-32-16-22)13-24(25)28(34-27)30-10-8-18-3-2-9-29-14-18/h2-7,9,12-16,21H,8,10-11,17H2,1H3,(H,31,32)(H,30,33,34)/t21-/m1/s1
InChIKeyCYQBNXUTJFHKGY-OAQYLSRUSA-N
MW478.56 g/mol
LogP4.80
Rot. Bonds7

About 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine

2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine (PubChem CID 129384014) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine.

Molecular Properties

Compound Name2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine
PubChem CID129384014
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine
SMILESCOc1ccc2c(c1)C[C@@H](c1nc(NCCc3cccnc3)c3cc(-c4cn[nH]c4)ccc3n1)CO2
InChIInChI=1S/C28H26N6O2/c1-35-23-5-7-26-20(12-23)11-21(17-36-26)27-33-25-6-4-19(22-15-31-32-16-22)13-24(25)28(34-27)30-10-8-18-3-2-9-29-14-18/h2-7,9,12-16,21H,8,10-11,17H2,1H3,(H,31,32)(H,30,33,34)/t21-/m1/s1
InChIKeyCYQBNXUTJFHKGY-OAQYLSRUSA-N
XLogP4.80
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-methoxy-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-N-[4-(1H-pyrazol-4-yl)phenyl]quinazolin-4-amine
CID 117077943
2-[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)quinazolin-4-yl]sulfanyl-N,N-dimethylethanamine
CID 53325184
2-[(3R)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-5-(1H-pyrazol-4-yl)-1,3-benzoxazole
CID 129392088
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894313
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076871
(3S)-6-methoxy-N-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566182
N-benzyl-6-(3-methoxyphenyl)-2-pyridin-3-ylquinazolin-4-amine
CID 71181024
(3R)-6-methoxy-N-[2-(2-phenylmethoxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566310
2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164372
(3R)-6-methoxy-N-[2-[(4-methoxyphenyl)methylsulfanyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 124566108
6-methoxy-N-[2-[(4-methoxyphenyl)methylcarbamoyl]-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 117075857
formamide;6-(3-methoxyphenyl)-N-propyl-2-pyridin-3-ylquinazolin-4-amine
CID 144500701

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine?
The IUPAC name of 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine (CID 129384014) is 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine.
What is the SMILES notation for 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine?
The canonical SMILES for 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine is COc1ccc2c(c1)C[C@@H](c1nc(NCCc3cccnc3)c3cc(-c4cn[nH]c4)ccc3n1)CO2.
What is the InChIKey of 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine?
The InChIKey is CYQBNXUTJFHKGY-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-35-23-5-7-26-20(12-23)11-21(17-36-26)27-33-25-6-4-19(22-15-31-32-16-22)13-24(25)28(34-27)30-10-8-18-3-2-9-29-14-18/h2-7,9,12-16,21H,8,10-11,17H2,1H3,(H,31,32)(H,30,33,34)/t21-/m1/s1.
What are the key properties of 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine?
2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine has a molecular weight of 478.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-(1H-pyrazol-4-yl)-N-(2-pyridin-3-ylethyl)quinazolin-4-amine is sourced from PubChem (CID 129384014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).