(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid

C16H17BrFN5O3 — CID 154976764

IUPAC(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(Br)c(=O)n(C4CC4)c3n2)C1
InChIInChI=1S/C16H17BrFN5O3/c17-12-3-8-5-19-15(21-13(8)23(14(12)24)11-1-2-11)20-10-4-9(18)6-22(7-10)16(25)26/h3,5,9-11H,1-2,4,6-7H2,(H,25,26)(H,19,20,21)/t9-,10-/m0/s1
InChIKeyHFOVWNNVAMXHNY-UWVGGRQHSA-N
MW426.25 g/mol
LogP2.39
Rot. Bonds3

About (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid

(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid (PubChem CID 154976764) has the molecular formula C16H17BrFN5O3 and a molecular weight of 426.25 g/mol. Its IUPAC name is (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid
PubChem CID154976764
Molecular FormulaC16H17BrFN5O3
Molecular Weight426.25 g/mol
Exact Mass425.05
IUPAC Name(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(Br)c(=O)n(C4CC4)c3n2)C1
InChIInChI=1S/C16H17BrFN5O3/c17-12-3-8-5-19-15(21-13(8)23(14(12)24)11-1-2-11)20-10-4-9(18)6-22(7-10)16(25)26/h3,5,9-11H,1-2,4,6-7H2,(H,25,26)(H,19,20,21)/t9-,10-/m0/s1
InChIKeyHFOVWNNVAMXHNY-UWVGGRQHSA-N
XLogP2.39
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,5S)-3-[[6-(4-amino-3-fluorophenyl)-7-oxo-8-propan-2-ylpteridin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976620
(3S,5S)-3-[[6-[4-(benzylsulfonylamino)-2,3-difluorophenyl]-7-oxo-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylic acid
CID 154976706
tert-butyl (3S,5S)-3-[(6-bromopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylate
CID 154686819
(3R)-3-[[6-(2-methylphenyl)-7-oxo-8-[(3R)-oxolan-3-yl]pyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
CID 68739676
2-[(5-anilino-2-pyridinyl)amino]-6-bromo-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 22330006
3-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylic acid
CID 155391404
8-[(1R,3R)-3-hydroxycyclopentyl]-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253129
8-cyclopentyl-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253054
6-chloro-8-[(1S,3S)-3-hydroxycyclopentyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 134253128
3-bromo-7-chloro-1-cyclopropyl-1,6-naphthyridin-2-one
CID 171556438
6-bromo-8-cyclopentylpyrido[2,3-d]pyrimidin-7-one
CID 141132964
8-cyclopentyl-2-[(1-ethylsulfonylpiperidin-4-yl)amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458968

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid (CID 154976764) is (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid is O=C(O)N1C[C@@H](F)C[C@H](Nc2ncc3cc(Br)c(=O)n(C4CC4)c3n2)C1.
What is the InChIKey of (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid?
The InChIKey is HFOVWNNVAMXHNY-UWVGGRQHSA-N. The full InChI is InChI=1S/C16H17BrFN5O3/c17-12-3-8-5-19-15(21-13(8)23(14(12)24)11-1-2-11)20-10-4-9(18)6-22(7-10)16(25)26/h3,5,9-11H,1-2,4,6-7H2,(H,25,26)(H,19,20,21)/t9-,10-/m0/s1.
What are the key properties of (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid?
(3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid has a molecular weight of 426.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(6-bromo-8-cyclopropyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-5-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 154976764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).