2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C18H16BrF3N6O — CID 52935007

IUPAC2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESN[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]cc(Br)c3n2)C1
InChIInChI=1S/C18H16BrF3N6O/c19-12-7-24-16(29)13-14(12)26-17(28-5-4-10(23)8-28)27-15(13)25-11-3-1-2-9(6-11)18(20,21)22/h1-3,6-7,10H,4-5,8,23H2,(H,24,29)(H,25,26,27)/t10-/m1/s1
InChIKeyHQVATAZLPDODTI-SNVBAGLBSA-N
MW469.27 g/mol
LogP3.38
Rot. Bonds3

About 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 52935007) has the molecular formula C18H16BrF3N6O and a molecular weight of 469.27 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID52935007
Molecular FormulaC18H16BrF3N6O
Molecular Weight469.27 g/mol
Exact Mass468.05
IUPAC Name2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESN[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]cc(Br)c3n2)C1
InChIInChI=1S/C18H16BrF3N6O/c19-12-7-24-16(29)13-14(12)26-17(28-5-4-10(23)8-28)27-15(13)25-11-3-1-2-9(6-11)18(20,21)22/h1-3,6-7,10H,4-5,8,23H2,(H,24,29)(H,25,26,27)/t10-/m1/s1
InChIKeyHQVATAZLPDODTI-SNVBAGLBSA-N
XLogP3.38
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.27
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-aminopiperidin-1-yl)-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 52933853
2-(4-aminopiperidin-1-yl)-4-[3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 87224410
1-[4-[3-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667013
1-[2-bromo-5-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 114043042
2-(3-aminopiperidin-1-yl)-4-(3-methylanilino)-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
CID 53251954
2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494299
(3S)-1-[4-[3-(trifluoromethyl)anilino]-6-[3-(trifluoromethyl)phenoxy]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667018
methyl 1-[5-amino-6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19148533
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
5-amino-6-[3-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 114405030
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649
6-methyl-2-N-[3-(trifluoromethyl)phenyl]pyridine-2,3-diamine
CID 79021968

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 52935007) is 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is N[C@@H]1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)c3c(=O)[nH]cc(Br)c3n2)C1.
What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is HQVATAZLPDODTI-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H16BrF3N6O/c19-12-7-24-16(29)13-14(12)26-17(28-5-4-10(23)8-28)27-15(13)25-11-3-1-2-9(6-11)18(20,21)22/h1-3,6-7,10H,4-5,8,23H2,(H,24,29)(H,25,26,27)/t10-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 469.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopyrrolidin-1-yl]-8-bromo-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 52935007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).