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

C31H32ClFN6O2S — CID 162744890

About 4-[[5-chloro-7-[2-[[1-(cyclopropylmethyl)-5-fluoro-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-(cyclopropylmethyl)-5-fluoro-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 162744890) has the molecular formula C31H32ClFN6O2S and a molecular weight of 607.16 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[1-(cyclopropylmethyl)-5-fluoro-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-(cyclopropylmethyl)-5-fluoro-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: 162744890
• Molecular Formula: C31H32ClFN6O2S
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.20
• IUPAC Name: 4-[[5-chloro-7-[2-[[1-(cyclopropylmethyl)-5-fluoro-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(F)=CN(CC7CC7)C6O)sc45)c32)CCNCC1
• InChI: InChI=1S/C31H32ClFN6O2S/c32-21-11-20-4-10-37(18-31(17-34)5-8-35-9-6-31)27(20)24(12-21)23-3-7-36-26-13-22(42-28(23)26)15-39-29(40)25(33)16-38(30(39)41)14-19-1-2-19/h3-4,7,10-13,16,19,29-30,35,40-41H,1-2,5-6,8-9,14-15,18H2
• InChIKey: KFISOJSMROZKKU-UHFFFAOYSA-N
• XLogP: 5.40
• 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	607.16
LogP ≤ 5	5.40
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-(cyclopropylmethyl)-5-fluoro-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-(cyclopropylmethyl)-5-fluoro-2,4-dihydroxy-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744890) is 4-[[5-chloro-7-[2-[[1-(cyclopropylmethyl)-5-fluoro-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-(cyclopropylmethyl)-5-fluoro-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-(cyclopropylmethyl)-5-fluoro-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(F)=CN(CC7CC7)C6O)sc45)c32)CCNCC1.

What is the InChIKey of 4-[[5-chloro-7-[2-[[1-(cyclopropylmethyl)-5-fluoro-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 KFISOJSMROZKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN6O2S/c32-21-11-20-4-10-37(18-31(17-34)5-8-35-9-6-31)27(20)24(12-21)23-3-7-36-26-13-22(42-28(23)26)15-39-29(40)25(33)16-38(30(39)41)14-19-1-2-19/h3-4,7,10-13,16,19,29-30,35,40-41H,1-2,5-6,8-9,14-15,18H2.

What are the key properties of 4-[[5-chloro-7-[2-[[1-(cyclopropylmethyl)-5-fluoro-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-(cyclopropylmethyl)-5-fluoro-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 607.16 g/mol, XLogP of 5.40, 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-(cyclopropylmethyl)-5-fluoro-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 162744890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).