1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile

C35H31ClF2IN7O2 — CID 172556367

About 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile

1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile (PubChem CID 172556367) has the molecular formula C35H31ClF2IN7O2 and a molecular weight of 782.03 g/mol. Its IUPAC name is 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile
• PubChem CID: 172556367
• Molecular Formula: C35H31ClF2IN7O2
• Molecular Weight: 782.03 g/mol
• Exact Mass: 781.12
• IUPAC Name: 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)c(I)c(-c3c(Cl)cc4c(N5CCC(C#N)CC5)nc(F)nc4c3F)n2)cc1
• InChI: InChI=1S/C35H31ClF2IN7O2/c1-20-30(39)32(28-27(36)16-26-31(29(28)37)42-34(38)44-33(26)45-14-12-21(17-40)13-15-45)43-35(41-20)46(18-22-4-8-24(47-2)9-5-22)19-23-6-10-25(48-3)11-7-23/h4-11,16,21H,12-15,18-19H2,1-3H3
• InChIKey: VAGZKKMUCOZPKC-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 100.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.03
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile?

The IUPAC name of 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile (CID 172556367) is 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)c(I)c(-c3c(Cl)cc4c(N5CCC(C#N)CC5)nc(F)nc4c3F)n2)cc1.

What is the InChIKey of 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile?

The InChIKey is VAGZKKMUCOZPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClF2IN7O2/c1-20-30(39)32(28-27(36)16-26-31(29(28)37)42-34(38)44-33(26)45-14-12-21(17-40)13-15-45)43-35(41-20)46(18-22-4-8-24(47-2)9-5-22)19-23-6-10-25(48-3)11-7-23/h4-11,16,21H,12-15,18-19H2,1-3H3.

What are the key properties of 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile?

1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile has a molecular weight of 782.03 g/mol, XLogP of 7.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-[bis[(4-methoxyphenyl)methyl]amino]-5-iodo-6-methylpyrimidin-4-yl]-6-chloro-2,8-difluoroquinazolin-4-yl]piperidine-4-carbonitrile is sourced from PubChem (CID 172556367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).