6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile

C29H35FN6O4 — CID 171640759

IUPAC6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile
SMILESN#Cc1c(N)ccc2c1C1(COC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCOCC3)c2CO1
InChIInChI=1S/C29H35FN6O4/c30-20-11-28(5-1-7-36(28)14-20)17-39-27-33-24-12-29(18-38-15-19-3-4-23(32)21(13-31)25(19)29)40-16-22(24)26(34-27)35-6-2-9-37-10-8-35/h3-4,20H,1-2,5-12,14-18,32H2
InChIKeyRFPSYMGXKPIQGF-UHFFFAOYSA-N
MW550.64 g/mol
LogP2.61
Rot. Bonds4

About 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile

6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile (PubChem CID 171640759) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile
PubChem CID171640759
Molecular FormulaC29H35FN6O4
Molecular Weight550.64 g/mol
Exact Mass550.27
IUPAC Name6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile
SMILESN#Cc1c(N)ccc2c1C1(COC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCOCC3)c2CO1
InChIInChI=1S/C29H35FN6O4/c30-20-11-28(5-1-7-36(28)14-20)17-39-27-33-24-12-29(18-38-15-19-3-4-23(32)21(13-31)25(19)29)40-16-22(24)26(34-27)35-6-2-9-37-10-8-35/h3-4,20H,1-2,5-12,14-18,32H2
InChIKeyRFPSYMGXKPIQGF-UHFFFAOYSA-N
XLogP2.61
TPSA118.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile 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-(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
2-[(2S)-4-[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 167251596

Frequently Asked Questions

What is the IUPAC name of 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?
The IUPAC name of 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile (CID 171640759) is 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile.
What is the SMILES notation for 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?
The canonical SMILES for 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile is N#Cc1c(N)ccc2c1C1(COC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCOCC3)c2CO1.
What is the InChIKey of 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?
The InChIKey is RFPSYMGXKPIQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O4/c30-20-11-28(5-1-7-36(28)14-20)17-39-27-33-24-12-29(18-38-15-19-3-4-23(32)21(13-31)25(19)29)40-16-22(24)26(34-27)35-6-2-9-37-10-8-35/h3-4,20H,1-2,5-12,14-18,32H2.
What are the key properties of 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile?
6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile has a molecular weight of 550.64 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(1,4-oxazepan-4-yl)spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-carbonitrile is sourced from PubChem (CID 171640759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).