N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C25H28FN7 — CID 71568135

IUPACN-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc([C@@H]2CNC[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C25H28FN7/c1-33(2)10-9-28-24-20-11-17(18-12-29-30-13-18)5-8-23(20)31-25(32-24)22-15-27-14-21(22)16-3-6-19(26)7-4-16/h3-8,11-13,21-22,27H,9-10,14-15H2,1-2H3,(H,29,30)(H,28,31,32)/t21-,22+/m0/s1
InChIKeyVZPVFOKTKMRVPA-FCHUYYIVSA-N
MW445.55 g/mol
LogP3.60
Rot. Bonds7

About N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 71568135) has the molecular formula C25H28FN7 and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID71568135
Molecular FormulaC25H28FN7
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC NameN-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1nc([C@@H]2CNC[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C25H28FN7/c1-33(2)10-9-28-24-20-11-17(18-12-29-30-13-18)5-8-23(20)31-25(32-24)22-15-27-14-21(22)16-3-6-19(26)7-4-16/h3-8,11-13,21-22,27H,9-10,14-15H2,1-2H3,(H,29,30)(H,28,31,32)/t21-,22+/m0/s1
InChIKeyVZPVFOKTKMRVPA-FCHUYYIVSA-N
XLogP3.60
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 71568135) is N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1nc([C@@H]2CNC[C@H]2c2ccc(F)cc2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VZPVFOKTKMRVPA-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28FN7/c1-33(2)10-9-28-24-20-11-17(18-12-29-30-13-18)5-8-23(20)31-25(32-24)22-15-27-14-21(22)16-3-6-19(26)7-4-16/h3-8,11-13,21-22,27H,9-10,14-15H2,1-2H3,(H,29,30)(H,28,31,32)/t21-,22+/m0/s1.
What are the key properties of N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 445.55 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S,4R)-4-(4-fluorophenyl)pyrrolidin-3-yl]-6-(1H-pyrazol-4-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 71568135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).