2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

C29H30F2N4O3 — CID 159596238

IUPAC2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c(N3CCOCC3)cc2N2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C29H30F2N4O3/c1-37-27-4-2-3-21(30)28(27)29-32-8-7-23(33-29)26(36)15-19-14-22(31)25(34-9-11-38-12-10-34)16-24(19)35-17-18-5-6-20(35)13-18/h2-4,7-8,14,16,18,20H,5-6,9-13,15,17H2,1H3/t18-,20+/m0/s1
InChIKeyMKWMONHLXARIRO-AZUAARDMSA-N
MW520.58 g/mol
LogP4.68
Rot. Bonds7

About 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone

2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (PubChem CID 159596238) has the molecular formula C29H30F2N4O3 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
PubChem CID159596238
Molecular FormulaC29H30F2N4O3
Molecular Weight520.58 g/mol
Exact Mass520.23
IUPAC Name2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone
SMILESCOc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c(N3CCOCC3)cc2N2C[C@H]3CC[C@@H]2C3)n1
InChIInChI=1S/C29H30F2N4O3/c1-37-27-4-2-3-21(30)28(27)29-32-8-7-23(33-29)26(36)15-19-14-22(31)25(34-9-11-38-12-10-34)16-24(19)35-17-18-5-6-20(35)13-18/h2-4,7-8,14,16,18,20H,5-6,9-13,15,17H2,1H3/t18-,20+/m0/s1
InChIKeyMKWMONHLXARIRO-AZUAARDMSA-N
XLogP4.68
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone (CID 159596238) is 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is COc1cccc(F)c1-c1nccc(C(=O)Cc2cc(F)c(N3CCOCC3)cc2N2C[C@H]3CC[C@@H]2C3)n1.
What is the InChIKey of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
The InChIKey is MKWMONHLXARIRO-AZUAARDMSA-N. The full InChI is InChI=1S/C29H30F2N4O3/c1-37-27-4-2-3-21(30)28(27)29-32-8-7-23(33-29)26(36)15-19-14-22(31)25(34-9-11-38-12-10-34)16-24(19)35-17-18-5-6-20(35)13-18/h2-4,7-8,14,16,18,20H,5-6,9-13,15,17H2,1H3/t18-,20+/m0/s1.
What are the key properties of 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone?
2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone has a molecular weight of 520.58 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-4-morpholin-4-ylphenyl]-1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 159596238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).