(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

C24H23FN6O2 — CID 135260787

IUPAC(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4CCc5ncncc5C4)cc3F)c12
InChIInChI=1S/C24H23FN6O2/c1-14-10-29-23-22(14)21(4-6-28-23)33-20-3-2-15(8-17(20)25)9-18(26)24(32)31-7-5-19-16(12-31)11-27-13-30-19/h2-4,6,8,10-11,13,18H,5,7,9,12,26H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyYVBSMKHLIZMWGH-SFHVURJKSA-N
MW446.49 g/mol
LogP3.05
Rot. Bonds5

About (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 135260787) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
PubChem CID135260787
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4CCc5ncncc5C4)cc3F)c12
InChIInChI=1S/C24H23FN6O2/c1-14-10-29-23-22(14)21(4-6-28-23)33-20-3-2-15(8-17(20)25)9-18(26)24(32)31-7-5-19-16(12-31)11-27-13-30-19/h2-4,6,8,10-11,13,18H,5,7,9,12,26H2,1H3,(H,28,29)/t18-/m0/s1
InChIKeyYVBSMKHLIZMWGH-SFHVURJKSA-N
XLogP3.05
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (CID 135260787) is (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is Cc1c[nH]c2nccc(Oc3ccc(C[C@H](N)C(=O)N4CCc5ncncc5C4)cc3F)c12.
What is the InChIKey of (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The InChIKey is YVBSMKHLIZMWGH-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-14-10-29-23-22(14)21(4-6-28-23)33-20-3-2-15(8-17(20)25)9-18(26)24(32)31-7-5-19-16(12-31)11-27-13-30-19/h2-4,6,8,10-11,13,18H,5,7,9,12,26H2,1H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
(2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 446.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[3-fluoro-4-[(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 135260787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).