5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride

C47H49ClF2N8O5 — CID 159851321

IUPAC5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride
SMILESC.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4c(F)cccc4n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.Cl.Fc1cccc2nc(C[C@@H]3CCNC3)ncc12
InChIInChI=1S/C23H21FN4O2.C13H14FN3.C10H9NO3.CH4.ClH/c1-2-22(29)26-17-8-6-16(7-9-17)23(30)28-11-10-15(14-28)12-21-25-13-18-19(24)4-3-5-20(18)27-21;14-11-2-1-3-12-10(11)8-16-13(17-12)6-9-4-5-15-7-9;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;;/h2-9,13,15H,1,10-12,14H2,(H,26,29);1-3,8-9,15H,4-7H2;2-6H,1H2,(H,11,12)(H,13,14);1H4;1H/t15-;9-;;;/m00.../s1
InChIKeyBDRBTUGKRIZJFR-PKNFMROWSA-N
MW879.41 g/mol
LogP8.09
Rot. Bonds10

About 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride

5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride (PubChem CID 159851321) has the molecular formula C47H49ClF2N8O5 and a molecular weight of 879.41 g/mol. Its IUPAC name is 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride.

Molecular Properties

Compound Name5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride
PubChem CID159851321
Molecular FormulaC47H49ClF2N8O5
Molecular Weight879.41 g/mol
Exact Mass878.35
IUPAC Name5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride
SMILESC.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4c(F)cccc4n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.Cl.Fc1cccc2nc(C[C@@H]3CCNC3)ncc12
InChIInChI=1S/C23H21FN4O2.C13H14FN3.C10H9NO3.CH4.ClH/c1-2-22(29)26-17-8-6-16(7-9-17)23(30)28-11-10-15(14-28)12-21-25-13-18-19(24)4-3-5-20(18)27-21;14-11-2-1-3-12-10(11)8-16-13(17-12)6-9-4-5-15-7-9;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;;/h2-9,13,15H,1,10-12,14H2,(H,26,29);1-3,8-9,15H,4-7H2;2-6H,1H2,(H,11,12)(H,13,14);1H4;1H/t15-;9-;;;/m00.../s1
InChIKeyBDRBTUGKRIZJFR-PKNFMROWSA-N
XLogP8.09
TPSA179.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.41
LogP ≤ 58.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
The IUPAC name of 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride (CID 159851321) is 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride.
What is the SMILES notation for 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
The canonical SMILES for 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride is C.C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Cc3ncc4c(F)cccc4n3)C2)cc1.C=CC(=O)Nc1ccc(C(=O)O)cc1.Cl.Fc1cccc2nc(C[C@@H]3CCNC3)ncc12.
What is the InChIKey of 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
The InChIKey is BDRBTUGKRIZJFR-PKNFMROWSA-N. The full InChI is InChI=1S/C23H21FN4O2.C13H14FN3.C10H9NO3.CH4.ClH/c1-2-22(29)26-17-8-6-16(7-9-17)23(30)28-11-10-15(14-28)12-21-25-13-18-19(24)4-3-5-20(18)27-21;14-11-2-1-3-12-10(11)8-16-13(17-12)6-9-4-5-15-7-9;1-2-9(12)11-8-5-3-7(4-6-8)10(13)14;;/h2-9,13,15H,1,10-12,14H2,(H,26,29);1-3,8-9,15H,4-7H2;2-6H,1H2,(H,11,12)(H,13,14);1H4;1H/t15-;9-;;;/m00.../s1.
What are the key properties of 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride?
5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride has a molecular weight of 879.41 g/mol, XLogP of 8.09, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(3S)-pyrrolidin-3-yl]methyl]quinazoline;N-[4-[(3S)-3-[(5-fluoroquinazolin-2-yl)methyl]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide;methane;4-(prop-2-enoylamino)benzoic acid;hydrochloride is sourced from PubChem (CID 159851321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).