4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

C50H53FN8O3S — CID 178027338

About 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile

4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (PubChem CID 178027338) has the molecular formula C50H53FN8O3S and a molecular weight of 865.09 g/mol. Its IUPAC name is 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• PubChem CID: 178027338
• Molecular Formula: C50H53FN8O3S
• Molecular Weight: 865.09 g/mol
• Exact Mass: 864.39
• IUPAC Name: 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile
• SMILES: COc1ccc(CNc2cc(F)c3c(c2C#N)C2(CCC3)Cc3nc(SC)nc(N[C@H](C)c4cccnc4N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3CN2C)cc1
• InChI: InChI=1S/C50H53FN8O3S/c1-32(39-10-8-24-53-48(39)59(29-34-13-19-37(61-4)20-14-34)30-35-15-21-38(62-5)22-16-35)55-47-42-31-58(2)50(26-45(42)56-49(57-47)63-6)23-7-9-40-43(51)25-44(41(27-52)46(40)50)54-28-33-11-17-36(60-3)18-12-33/h8,10-22,24-25,32,54H,7,9,23,26,28-31H2,1-6H3,(H,55,56,57)/t32-,50?/m1/s1
• InChIKey: HNDLBEDIRFJJJP-WIPMZDGFSA-N
• XLogP: 9.84
• TPSA: 120.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.09
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The IUPAC name of 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile (CID 178027338) is 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile.

What is the SMILES notation for 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The canonical SMILES for 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is COc1ccc(CNc2cc(F)c3c(c2C#N)C2(CCC3)Cc3nc(SC)nc(N[C@H](C)c4cccnc4N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3CN2C)cc1.

What is the InChIKey of 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

The InChIKey is HNDLBEDIRFJJJP-WIPMZDGFSA-N. The full InChI is InChI=1S/C50H53FN8O3S/c1-32(39-10-8-24-53-48(39)59(29-34-13-19-37(61-4)20-14-34)30-35-15-21-38(62-5)22-16-35)55-47-42-31-58(2)50(26-45(42)56-49(57-47)63-6)23-7-9-40-43(51)25-44(41(27-52)46(40)50)54-28-33-11-17-36(60-3)18-12-33/h8,10-22,24-25,32,54H,7,9,23,26,28-31H2,1-6H3,(H,55,56,57)/t32-,50?/m1/s1.

What are the key properties of 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile?

4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile has a molecular weight of 865.09 g/mol, XLogP of 9.84, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[2-[bis[(4-methoxyphenyl)methyl]amino]-3-pyridinyl]ethyl]amino]-4'-fluoro-2'-[(4-methoxyphenyl)methylamino]-6-methyl-2-methylsulfanylspiro[5,8-dihydropyrido[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 178027338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).