4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

C20H20FN5O — CID 56640410

IUPAC4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESCc1cc([C@@H]2CNC[C@H]2Nc2ncnc3c(C(N)=O)cccc23)ccc1F
InChIInChI=1S/C20H20FN5O/c1-11-7-12(5-6-16(11)21)15-8-23-9-17(15)26-20-14-4-2-3-13(19(22)27)18(14)24-10-25-20/h2-7,10,15,17,23H,8-9H2,1H3,(H2,22,27)(H,24,25,26)/t15-,17+/m0/s1
InChIKeyAUKWQWWAVJGVFV-DOTOQJQBSA-N
MW365.41 g/mol
LogP2.34
Rot. Bonds4

About 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide

4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (PubChem CID 56640410) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
PubChem CID56640410
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide
SMILESCc1cc([C@@H]2CNC[C@H]2Nc2ncnc3c(C(N)=O)cccc23)ccc1F
InChIInChI=1S/C20H20FN5O/c1-11-7-12(5-6-16(11)21)15-8-23-9-17(15)26-20-14-4-2-3-13(19(22)27)18(14)24-10-25-20/h2-7,10,15,17,23H,8-9H2,1H3,(H2,22,27)(H,24,25,26)/t15-,17+/m0/s1
InChIKeyAUKWQWWAVJGVFV-DOTOQJQBSA-N
XLogP2.34
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Acalisib
CID 11618268
M-2698
CID 89808643
4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide
CID 66763327
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}-N,N-dimethylbenzamide
CID 23647109
4-((S)-2-Amino-1-phenyl-ethylamino)-quinazoline-8-carboxylic acid amide
CID 46869309
4-[[(1S)-2-(dimethylamino)-1-phenylethyl]amino]quinazoline-8-carboxamide
CID 46869910
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N,N-dimethyl-3-phenylquinoline-4-carboxamide
CID 49872246
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-methyl-3-phenylquinoline-4-carboxamide
CID 49872645
4-[[1-(3-Fluorophenyl)-2-(methylamino)ethyl]amino]quinazoline-8-carboxamide
CID 66762174
4-[(3,5-Difluorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763104
4-[(2,4-Difluorophenyl)methylamino]quinazoline-8-carboxamide
CID 66763159
4-[[(1S)-2-(azetidin-1-yl)-1-(3,4-difluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67819604

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide (CID 56640410) is 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is Cc1cc([C@@H]2CNC[C@H]2Nc2ncnc3c(C(N)=O)cccc23)ccc1F.
What is the InChIKey of 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
The InChIKey is AUKWQWWAVJGVFV-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-11-7-12(5-6-16(11)21)15-8-23-9-17(15)26-20-14-4-2-3-13(19(22)27)18(14)24-10-25-20/h2-7,10,15,17,23H,8-9H2,1H3,(H2,22,27)(H,24,25,26)/t15-,17+/m0/s1.
What are the key properties of 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide?
4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide has a molecular weight of 365.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-4-(4-fluoro-3-methylphenyl)pyrrolidin-3-yl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 56640410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).