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

C30H31ClF2N6O2S — CID 162744880

About 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-methyl-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-5-methyl-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744880) has the molecular formula C30H31ClF2N6O2S and a molecular weight of 613.13 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-methyl-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-5-methyl-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744880
• Molecular Formula: C30H31ClF2N6O2S
• Molecular Weight: 613.13 g/mol
• Exact Mass: 612.19
• IUPAC Name: 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-methyl-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: CC1=CN(CC(F)F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
• InChI: InChI=1S/C30H31ClF2N6O2S/c1-18-13-38(15-25(32)33)29(41)39(28(18)40)14-21-12-24-27(42-21)22(2-6-36-24)23-11-20(31)10-19-3-9-37(26(19)23)17-30(16-34)4-7-35-8-5-30/h2-3,6,9-13,25,28-29,35,40-41H,4-5,7-8,14-15,17H2,1H3
• InChIKey: VUWLPTZAXWLTHW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.13
LogP ≤ 5	5.35
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-5-methyl-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-5-methyl-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744880) is 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-methyl-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-5-methyl-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-5-methyl-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CC1=CN(CC(F)F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O.

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

The InChIKey is VUWLPTZAXWLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N6O2S/c1-18-13-38(15-25(32)33)29(41)39(28(18)40)14-21-12-24-27(42-21)22(2-6-36-24)23-11-20(31)10-19-3-9-37(26(19)23)17-30(16-34)4-7-35-8-5-30/h2-3,6,9-13,25,28-29,35,40-41H,4-5,7-8,14-15,17H2,1H3.

What are the key properties of 4-[[5-chloro-7-[2-[[1-(2,2-difluoroethyl)-2,4-dihydroxy-5-methyl-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-5-methyl-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 613.13 g/mol, XLogP of 5.35, 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-5-methyl-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 162744880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).