7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

About 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (PubChem CID 174217771) has the molecular formula C28H37FN6O6S and a molecular weight of 604.71 g/mol. Its IUPAC name is 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name	7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
PubChem CID	174217771
Molecular Formula	C28H37FN6O6S
Molecular Weight	604.71 g/mol
Exact Mass	604.25
IUPAC Name	7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
SMILES	COC(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CCC4)S(=O)O)CO3)CC2)C1
InChI	InChI=1S/C28H37FN6O6S/c1-39-27(36)23-13-20(29)3-6-24(23)41-25-14-30-19-31-26(25)33-17-28(18-33)7-11-32(12-8-28)15-22-5-4-21(16-40-22)35(42(37)38)34-9-2-10-34/h3,6,13-14,19,21-22H,2,4-5,7-12,15-18H2,1H3,(H,37,38)/t21-,22+/m1/s1
InChIKey	OHCXJPGHHGYLRR-YADHBBJMSA-N
XLogP	2.70
TPSA	120.80 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The IUPAC name of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (CID 174217771) is 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

What is the SMILES notation for 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The canonical SMILES for 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is COC(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CCC4)S(=O)O)CO3)CC2)C1.

What is the InChIKey of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The InChIKey is OHCXJPGHHGYLRR-YADHBBJMSA-N. The full InChI is InChI=1S/C28H37FN6O6S/c1-39-27(36)23-13-20(29)3-6-24(23)41-25-14-30-19-31-26(25)33-17-28(18-33)7-11-32(12-8-28)15-22-5-4-21(16-40-22)35(42(37)38)34-9-2-10-34/h3,6,13-14,19,21-22H,2,4-5,7-12,15-18H2,1H3,(H,37,38)/t21-,22+/m1/s1.

What are the key properties of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 604.71 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S,5R)-5-[azetidin-1-yl(sulfino)amino]oxan-2-yl]methyl]-2-[5-(4-fluoro-2-methoxycarbonylphenoxy)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 174217771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).