4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C29H29ClF2N6O2S — CID 162744874

About 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744874) has the molecular formula C29H29ClF2N6O2S and a molecular weight of 599.11 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744874
• Molecular Formula: C29H29ClF2N6O2S
• Molecular Weight: 599.11 g/mol
• Exact Mass: 598.17
• IUPAC Name: 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(CN6C(O)C=CN(CC(F)F)C6O)sc45)c32)CCNCC1
• InChI: InChI=1S/C29H29ClF2N6O2S/c30-19-11-18-2-9-37(17-29(16-33)4-7-34-8-5-29)26(18)22(12-19)21-1-6-35-23-13-20(41-27(21)23)14-38-25(39)3-10-36(28(38)40)15-24(31)32/h1-3,6,9-13,24-25,28,34,39-40H,4-5,7-8,14-15,17H2
• InChIKey: LFRFFVTZKDYRLP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.11
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744874) is 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(CN6C(O)C=CN(CC(F)F)C6O)sc45)c32)CCNCC1.

What is the InChIKey of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is LFRFFVTZKDYRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O2S/c30-19-11-18-2-9-37(17-29(16-33)4-7-34-8-5-29)26(18)22(12-19)21-1-6-35-23-13-20(41-27(21)23)14-38-25(39)3-10-36(28(38)40)15-24(31)32/h1-3,6,9-13,24-25,28,34,39-40H,4-5,7-8,14-15,17H2.

What are the key properties of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 599.11 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).