2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline

C23H22FN5O2 — CID 178146084

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline
SMILESCOc1cc2nc(N3CC[C@H](F)C3)nc(-c3cnn(-c4ccccc4)c3)c2cc1OC
InChIInChI=1S/C23H22FN5O2/c1-30-20-10-18-19(11-21(20)31-2)26-23(28-9-8-16(24)14-28)27-22(18)15-12-25-29(13-15)17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14H2,1-2H3/t16-/m0/s1
InChIKeyKQGDGHNEZVTVDD-INIZCTEOSA-N
MW419.46 g/mol
LogP4.05
Rot. Bonds5

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline

2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline (PubChem CID 178146084) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline
PubChem CID178146084
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline
SMILESCOc1cc2nc(N3CC[C@H](F)C3)nc(-c3cnn(-c4ccccc4)c3)c2cc1OC
InChIInChI=1S/C23H22FN5O2/c1-30-20-10-18-19(11-21(20)31-2)26-23(28-9-8-16(24)14-28)27-22(18)15-12-25-29(13-15)17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14H2,1-2H3/t16-/m0/s1
InChIKeyKQGDGHNEZVTVDD-INIZCTEOSA-N
XLogP4.05
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-2-(3-phenylpyrrolidin-1-yl)quinazolin-4-amine
CID 133299996
[4-[1-[4-[6-(dimethylamino)-3-pyridinyl]-6,7-dimethoxyquinazolin-2-yl]pyrazol-4-yl]phenyl]-oxosulfanium
CID 174198576
1-[4-[6,7-dimethoxy-2-(4-pyridin-3-ylpyrazol-1-yl)quinazolin-4-yl]phenyl]ethanone
CID 162728427
(1E,3Z)-2-[1-(6,7-dimethoxy-4-phenylquinazolin-2-yl)pyrazol-4-yl]-N,N-dimethylpenta-1,3-dien-1-amine
CID 162728437
6-methoxy-2-[4-(4-methylsulfonylphenyl)pyrazol-1-yl]-7-phenylmethoxy-4-thiophen-3-ylquinazoline
CID 178107748
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
2-methoxy-6-methyl-4-(1-phenylpyrazol-4-yl)phenol
CID 162125121
6,7-dimethoxy-4-[1-(3-methoxyphenyl)pyrazol-4-yl]cinnoline
CID 24745292
2-(3-azabicyclo[3.2.2]nonan-3-yl)-6,7-dimethoxyquinazolin-4-amine
CID 134117178
3,4-dimethoxy-5-(1-phenylpyrazol-4-yl)benzaldehyde
CID 82039924
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
N-[6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 11774935

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline (CID 178146084) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline is COc1cc2nc(N3CC[C@H](F)C3)nc(-c3cnn(-c4ccccc4)c3)c2cc1OC.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline?
The InChIKey is KQGDGHNEZVTVDD-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-30-20-10-18-19(11-21(20)31-2)26-23(28-9-8-16(24)14-28)27-22(18)15-12-25-29(13-15)17-6-4-3-5-7-17/h3-7,10-13,16H,8-9,14H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline?
2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline has a molecular weight of 419.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-6,7-dimethoxy-4-(1-phenylpyrazol-4-yl)quinazoline is sourced from PubChem (CID 178146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).