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

C32H38FN7O2 — CID 171640504

IUPAC2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
SMILESN#Cc1c(N)ccc2c1C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCC(C#N)CC3)c2CO1
InChIInChI=1S/C32H38FN7O2/c33-23-14-31(9-3-12-40(31)18-23)20-41-30-37-27-15-32(10-1-5-22-6-7-26(36)24(17-35)28(22)32)42-19-25(27)29(38-30)39-11-2-4-21(16-34)8-13-39/h6-7,21,23H,1-5,8-15,18-20,36H2
InChIKeyKPMRVNZSOGEJSQ-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.32
Rot. Bonds4

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

2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 171640504) has the molecular formula C32H38FN7O2 and a molecular weight of 571.70 g/mol. Its IUPAC name is 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
PubChem CID171640504
Molecular FormulaC32H38FN7O2
Molecular Weight571.70 g/mol
Exact Mass571.31
IUPAC Name2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
SMILESN#Cc1c(N)ccc2c1C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCC(C#N)CC3)c2CO1
InChIInChI=1S/C32H38FN7O2/c33-23-14-31(9-3-12-40(31)18-23)20-41-30-37-27-15-32(10-1-5-22-6-7-26(36)24(17-35)28(22)32)42-19-25(27)29(38-30)39-11-2-4-21(16-34)8-13-39/h6-7,21,23H,1-5,8-15,18-20,36H2
InChIKeyKPMRVNZSOGEJSQ-UHFFFAOYSA-N
XLogP4.32
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-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 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
The IUPAC name of 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 171640504) is 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
The canonical SMILES for 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is N#Cc1c(N)ccc2c1C1(CCC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCC(C#N)CC3)c2CO1.
What is the InChIKey of 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
The InChIKey is KPMRVNZSOGEJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN7O2/c33-23-14-31(9-3-12-40(31)18-23)20-41-30-37-27-15-32(10-1-5-22-6-7-26(36)24(17-35)28(22)32)42-19-25(27)29(38-30)39-11-2-4-21(16-34)8-13-39/h6-7,21,23H,1-5,8-15,18-20,36H2.
What are the key properties of 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?
2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 571.70 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-4-(4-cyanoazepan-1-yl)-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 171640504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).