2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C28H28FN5O2 — CID 66596644

IUPAC2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCO[C@@H](c3ccc(N4CCC5C=CC=CC54)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C28H28FN5O2/c1-32-27(35)16-24(22-10-12-30-17-23(22)29)31-28(32)33-14-15-36-26(18-33)20-6-8-21(9-7-20)34-13-11-19-4-2-3-5-25(19)34/h2-10,12,16-17,19,25-26H,11,13-15,18H2,1H3/t19?,25?,26-/m1/s1
InChIKeySTDRBPMFDKKVRP-QWQODOGXSA-N
MW485.56 g/mol
LogP3.88
Rot. Bonds4

About 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 66596644) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID66596644
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCn1c(N2CCO[C@@H](c3ccc(N4CCC5C=CC=CC54)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C28H28FN5O2/c1-32-27(35)16-24(22-10-12-30-17-23(22)29)31-28(32)33-14-15-36-26(18-33)20-6-8-21(9-7-20)34-13-11-19-4-2-3-5-25(19)34/h2-10,12,16-17,19,25-26H,11,13-15,18H2,1H3/t19?,25?,26-/m1/s1
InChIKeySTDRBPMFDKKVRP-QWQODOGXSA-N
XLogP3.88
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 66596644) is 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cn1c(N2CCO[C@@H](c3ccc(N4CCC5C=CC=CC54)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is STDRBPMFDKKVRP-QWQODOGXSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-32-27(35)16-24(22-10-12-30-17-23(22)29)31-28(32)33-14-15-36-26(18-33)20-6-8-21(9-7-20)34-13-11-19-4-2-3-5-25(19)34/h2-10,12,16-17,19,25-26H,11,13-15,18H2,1H3/t19?,25?,26-/m1/s1.
What are the key properties of 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 485.56 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[4-(2,3,3a,7a-tetrahydroindol-1-yl)phenyl]morpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 66596644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).