2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

C36H45FN8 — CID 178025944

IUPAC2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
SMILESCC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N(C)C(C)c3cccnc3N)C2)c2c1ccc(N)c2C#N
InChIInChI=1S/C36H45FN8/c1-22-9-13-35(32-25(22)7-8-29(39)28(32)20-38)14-10-27-30(19-35)42-31(11-15-36-12-5-17-45(36)21-24(37)18-36)43-34(27)44(3)23(2)26-6-4-16-41-33(26)40/h4,6-8,16,22-24H,5,9-15,17-19,21,39H2,1-3H3,(H2,40,41)
InChIKeySFKJJWZYDPZCBG-UHFFFAOYSA-N
MW608.81 g/mol
LogP5.94
Rot. Bonds6

About 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile

2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (PubChem CID 178025944) has the molecular formula C36H45FN8 and a molecular weight of 608.81 g/mol. Its IUPAC name is 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.

Molecular Properties

Compound Name2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
PubChem CID178025944
Molecular FormulaC36H45FN8
Molecular Weight608.81 g/mol
Exact Mass608.38
IUPAC Name2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile
SMILESCC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N(C)C(C)c3cccnc3N)C2)c2c1ccc(N)c2C#N
InChIInChI=1S/C36H45FN8/c1-22-9-13-35(32-25(22)7-8-29(39)28(32)20-38)14-10-27-30(19-35)42-31(11-15-36-12-5-17-45(36)21-24(37)18-36)43-34(27)44(3)23(2)26-6-4-16-41-33(26)40/h4,6-8,16,22-24H,5,9-15,17-19,21,39H2,1-3H3,(H2,40,41)
InChIKeySFKJJWZYDPZCBG-UHFFFAOYSA-N
XLogP5.94
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.81
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The IUPAC name of 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile (CID 178025944) is 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile.
What is the SMILES notation for 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The canonical SMILES for 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is CC1CCC2(CCc3c(nc(CCC45CCCN4CC(F)C5)nc3N(C)C(C)c3cccnc3N)C2)c2c1ccc(N)c2C#N.
What is the InChIKey of 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
The InChIKey is SFKJJWZYDPZCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN8/c1-22-9-13-35(32-25(22)7-8-29(39)28(32)20-38)14-10-27-30(19-35)42-31(11-15-36-12-5-17-45(36)21-24(37)18-36)43-34(27)44(3)23(2)26-6-4-16-41-33(26)40/h4,6-8,16,22-24H,5,9-15,17-19,21,39H2,1-3H3,(H2,40,41).
What are the key properties of 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile?
2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile has a molecular weight of 608.81 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4'-[1-(2-amino-3-pyridinyl)ethyl-methylamino]-2'-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-5-methylspiro[6,7-dihydro-5H-naphthalene-8,7'-6,8-dihydro-5H-quinazoline]-1-carbonitrile is sourced from PubChem (CID 178025944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).