2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile

C31H37FN6O3 — CID 176712268

IUPAC2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile
SMILESCC1C=CC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CCC(C)(O)C4)c3CO2)c2c1ccc(N)c2C#N
InChIInChI=1S/C31H37FN6O3/c1-19-6-8-31(26-21(19)4-5-24(34)22(26)14-33)13-25-23(16-41-31)27(37-11-9-29(2,39)17-37)36-28(35-25)40-18-30-7-3-10-38(30)15-20(32)12-30/h4-6,8,19-20,39H,3,7,9-13,15-18,34H2,1-2H3
InChIKeyHDOXEUZSSOKVRZ-UHFFFAOYSA-N
MW560.67 g/mol
LogP3.49
Rot. Bonds4

About 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile

2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile (PubChem CID 176712268) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile
PubChem CID176712268
Molecular FormulaC31H37FN6O3
Molecular Weight560.67 g/mol
Exact Mass560.29
IUPAC Name2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile
SMILESCC1C=CC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CCC(C)(O)C4)c3CO2)c2c1ccc(N)c2C#N
InChIInChI=1S/C31H37FN6O3/c1-19-6-8-31(26-21(19)4-5-24(34)22(26)14-33)13-25-23(16-41-31)27(37-11-9-29(2,39)17-37)36-28(35-25)40-18-30-7-3-10-38(30)15-20(32)12-30/h4-6,8,19-20,39H,3,7,9-13,15-18,34H2,1-2H3
InChIKeyHDOXEUZSSOKVRZ-UHFFFAOYSA-N
XLogP3.49
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.67
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[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]piperazin-1-yl]prop-2-en-1-one
CID 167251193
(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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile?
The IUPAC name of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile (CID 176712268) is 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile?
The canonical SMILES for 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile is CC1C=CC2(Cc3nc(OCC45CCCN4CC(F)C5)nc(N4CCC(C)(O)C4)c3CO2)c2c1ccc(N)c2C#N.
What is the InChIKey of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile?
The InChIKey is HDOXEUZSSOKVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-19-6-8-31(26-21(19)4-5-24(34)22(26)14-33)13-25-23(16-41-31)27(37-11-9-29(2,39)17-37)36-28(35-25)40-18-30-7-3-10-38(30)15-20(32)12-30/h4-6,8,19-20,39H,3,7,9-13,15-18,34H2,1-2H3.
What are the key properties of 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile?
2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile has a molecular weight of 560.67 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-(3-hydroxy-3-methylpyrrolidin-1-yl)-5'-methylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 176712268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).