7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

About 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (PubChem CID 174217840) has the molecular formula C34H47FN7O6S- and a molecular weight of 700.86 g/mol. Its IUPAC name is 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

Compound Name	7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
PubChem CID	174217840
Molecular Formula	C34H47FN7O6S-
Molecular Weight	700.86 g/mol
Exact Mass	700.33
IUPAC Name	7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
SMILES	CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CCC4)S(=O)[O-])CO3)CC2)C1)[C@H]1CCOC1
InChI	InChI=1S/C34H48FN7O6S/c1-24(2)41(26-8-15-46-19-26)33(43)29-16-25(35)4-7-30(29)48-31-17-36-23-37-32(31)39-21-34(22-39)9-13-38(14-10-34)18-28-6-5-27(20-47-28)42(49(44)45)40-11-3-12-40/h4,7,16-17,23-24,26-28H,3,5-6,8-15,18-22H2,1-2H3,(H,44,45)/p-1/t26-,27+,28-/m0/s1
InChIKey	JBTGTIPFUQQESO-IARZGTGTSA-M
XLogP	3.21
TPSA	126.87 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	11
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The IUPAC name of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (CID 174217840) is 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

What is the SMILES notation for 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The canonical SMILES for 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(N4CCC4)S(=O)[O-])CO3)CC2)C1)[C@H]1CCOC1.

What is the InChIKey of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The InChIKey is JBTGTIPFUQQESO-IARZGTGTSA-M. The full InChI is InChI=1S/C34H48FN7O6S/c1-24(2)41(26-8-15-46-19-26)33(43)29-16-25(35)4-7-30(29)48-31-17-36-23-37-32(31)39-21-34(22-39)9-13-38(14-10-34)18-28-6-5-27(20-47-28)42(49(44)45)40-11-3-12-40/h4,7,16-17,23-24,26-28H,3,5-6,8-15,18-22H2,1-2H3,(H,44,45)/p-1/t26-,27+,28-/m0/s1.

What are the key properties of 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 700.86 g/mol, XLogP of 3.21, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S,5R)-5-[azetidin-1-yl(sulfinato)amino]oxan-2-yl]methyl]-2-[5-[4-fluoro-2-[[(3S)-oxolan-3-yl]-propan-2-ylcarbamoyl]phenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 174217840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).