1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

C27H26N6O3 — CID 46198654

IUPAC1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N3c4ccccc4C[C@@H]3CO)c2C1
InChIInChI=1S/C27H26N6O3/c1-17(35)32-11-10-23-22(14-32)26(33-21(15-34)12-19-4-2-3-5-24(19)33)31-27(30-23)29-20-8-6-18(7-9-20)25-13-28-16-36-25/h2-9,13,16,21,34H,10-12,14-15H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyLHPUGWZJBXMFRG-OAQYLSRUSA-N
MW482.54 g/mol
LogP3.83
Rot. Bonds5

About 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone

1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (PubChem CID 46198654) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
PubChem CID46198654
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
SMILESCC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N3c4ccccc4C[C@@H]3CO)c2C1
InChIInChI=1S/C27H26N6O3/c1-17(35)32-11-10-23-22(14-32)26(33-21(15-34)12-19-4-2-3-5-24(19)33)31-27(30-23)29-20-8-6-18(7-9-20)25-13-28-16-36-25/h2-9,13,16,21,34H,10-12,14-15H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyLHPUGWZJBXMFRG-OAQYLSRUSA-N
XLogP3.83
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone (CID 46198654) is 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is CC(=O)N1CCc2nc(Nc3ccc(-c4cnco4)cc3)nc(N3c4ccccc4C[C@@H]3CO)c2C1.
What is the InChIKey of 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
The InChIKey is LHPUGWZJBXMFRG-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-17(35)32-11-10-23-22(14-32)26(33-21(15-34)12-19-4-2-3-5-24(19)33)31-27(30-23)29-20-8-6-18(7-9-20)25-13-28-16-36-25/h2-9,13,16,21,34H,10-12,14-15H2,1H3,(H,29,30,31)/t21-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone?
1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 482.54 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydroindol-1-yl]-2-[4-(1,3-oxazol-5-yl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 46198654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).