1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone

About 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone

1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone (PubChem CID 159296205) has the molecular formula C33H30FN5O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone.

Molecular Properties

Compound Name	1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone
PubChem CID	159296205
Molecular Formula	C33H30FN5O3
Molecular Weight	563.63 g/mol
Exact Mass	563.23
IUPAC Name	1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone
SMILES	[C-]#[N+]c1ccncc1-c1ccc(CC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(N2CC3(CC[C@H]2CO)CC3)c1
InChI	InChI=1S/C33H30FN5O3/c1-35-26-9-14-36-18-24(26)21-6-7-22(28(16-21)39-20-33(12-13-33)11-8-23(39)19-40)17-29(41)27-10-15-37-32(38-27)31-25(34)4-3-5-30(31)42-2/h3-7,9-10,14-16,18,23,40H,8,11-13,17,19-20H2,2H3/t23-/m0/s1
InChIKey	LATGSBDFEVEOGO-QHCPKHFHSA-N
XLogP	6.07
TPSA	92.80 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone?

The IUPAC name of 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone (CID 159296205) is 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone.

What is the SMILES notation for 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone?

The canonical SMILES for 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone is [C-]#[N+]c1ccncc1-c1ccc(CC(=O)c2ccnc(-c3c(F)cccc3OC)n2)c(N2CC3(CC[C@H]2CO)CC3)c1.

What is the InChIKey of 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone?

The InChIKey is LATGSBDFEVEOGO-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H30FN5O3/c1-35-26-9-14-36-18-24(26)21-6-7-22(28(16-21)39-20-33(12-13-33)11-8-23(39)19-40)17-29(41)27-10-15-37-32(38-27)31-25(34)4-3-5-30(31)42-2/h3-7,9-10,14-16,18,23,40H,8,11-13,17,19-20H2,2H3/t23-/m0/s1.

What are the key properties of 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone?

1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone has a molecular weight of 563.63 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluoro-6-methoxyphenyl)pyrimidin-4-yl]-2-[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.5]octan-5-yl]-4-(4-isocyano-3-pyridinyl)phenyl]ethanone is sourced from PubChem (CID 159296205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).