1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile

C26H19ClFN5O3S — CID 171903253

About 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile

1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (PubChem CID 171903253) has the molecular formula C26H19ClFN5O3S and a molecular weight of 535.99 g/mol. Its IUPAC name is 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• PubChem CID: 171903253
• Molecular Formula: C26H19ClFN5O3S
• Molecular Weight: 535.99 g/mol
• Exact Mass: 535.09
• IUPAC Name: 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile
• SMILES: COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cccnc24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F
• InChI: InChI=1S/C26H19ClFN5O3S/c1-36-20-7-15(16(27)8-17(20)28)21-9-18-23(37-21)24(34)33(25(35)32(18)13-26(12-29)4-5-26)19-11-30-10-14-3-2-6-31-22(14)19/h2-3,6-11,18,23H,4-5,13H2,1H3
• InChIKey: VTLKZNLWSFEINK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 99.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.99
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile (CID 171903253) is 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cccnc24)C(=O)N3CC2(C#N)CC2)c(Cl)cc1F.

What is the InChIKey of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

The InChIKey is VTLKZNLWSFEINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5O3S/c1-36-20-7-15(16(27)8-17(20)28)21-9-18-23(37-21)24(34)33(25(35)32(18)13-26(12-29)4-5-26)19-11-30-10-14-3-2-6-31-22(14)19/h2-3,6-11,18,23H,4-5,13H2,1H3.

What are the key properties of 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile?

1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile has a molecular weight of 535.99 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,6-naphthyridin-8-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 171903253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).