[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate

C32H38FN7O3 — CID 171640507

IUPAC[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
SMILESN#COC1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1
InChIInChI=1S/C32H38FN7O3/c33-22-14-31(9-3-12-40(31)17-22)19-41-30-37-27-15-32(10-1-4-21-6-7-26(36)24(16-34)28(21)32)43-18-25(27)29(38-30)39-11-2-5-23(8-13-39)42-20-35/h6-7,22-23H,1-5,8-15,17-19,36H2/t22-,23?,31?,32+/m1/s1
InChIKeyRWQSAJSFDWXZJP-RSXLNOBMSA-N
MW587.70 g/mol
LogP4.05
Rot. Bonds5

About [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate

[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate (PubChem CID 171640507) has the molecular formula C32H38FN7O3 and a molecular weight of 587.70 g/mol. Its IUPAC name is [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate.

Molecular Properties

Compound Name[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
PubChem CID171640507
Molecular FormulaC32H38FN7O3
Molecular Weight587.70 g/mol
Exact Mass587.30
IUPAC Name[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate
SMILESN#COC1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1
InChIInChI=1S/C32H38FN7O3/c33-22-14-31(9-3-12-40(31)17-22)19-41-30-37-27-15-32(10-1-4-21-6-7-26(36)24(16-34)28(21)32)43-18-25(27)29(38-30)39-11-2-5-23(8-13-39)42-20-35/h6-7,22-23H,1-5,8-15,17-19,36H2/t22-,23?,31?,32+/m1/s1
InChIKeyRWQSAJSFDWXZJP-RSXLNOBMSA-N
XLogP4.05
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate with MolForge

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Related Compounds

D3S-001
CID 167251905
3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 172171510
3-[4-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 172171524
3-[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 172171618
3-[4-(3,8-diazabicyclo[3.2.1]oct-6-en-3-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-7-yl]-2-fluoro-5-methyl-4-(trifluoromethyl)aniline
CID 172171631
2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163840465
2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163840466
(Rac)-D3S-001
CID 167251273
2-[(2S)-4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167251276
2-[(2S)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167251457
2-[(2S)-4-[(7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 167251467
2-[4-[7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167251555

Frequently Asked Questions

What is the IUPAC name of [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate?
The IUPAC name of [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate (CID 171640507) is [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate.
What is the SMILES notation for [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate?
The canonical SMILES for [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate is N#COC1CCCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCCc4ccc(N)c(C#N)c42)C3)CC1.
What is the InChIKey of [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate?
The InChIKey is RWQSAJSFDWXZJP-RSXLNOBMSA-N. The full InChI is InChI=1S/C32H38FN7O3/c33-22-14-31(9-3-12-40(31)17-22)19-41-30-37-27-15-32(10-1-4-21-6-7-26(36)24(16-34)28(21)32)43-18-25(27)29(38-30)39-11-2-5-23(8-13-39)42-20-35/h6-7,22-23H,1-5,8-15,17-19,36H2/t22-,23?,31?,32+/m1/s1.
What are the key properties of [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate?
[1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate has a molecular weight of 587.70 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4S)-6-amino-5-cyano-2'-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]azepan-4-yl] cyanate is sourced from PubChem (CID 171640507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).