4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile

C23H18ClN7O — CID 168770758

About 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile

4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile (PubChem CID 168770758) has the molecular formula C23H18ClN7O and a molecular weight of 443.90 g/mol. Its IUPAC name is 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile.

Molecular Properties

• Compound Name: 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
• PubChem CID: 168770758
• Molecular Formula: C23H18ClN7O
• Molecular Weight: 443.90 g/mol
• Exact Mass: 443.13
• IUPAC Name: 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile
• SMILES: Cn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1nc(Cl)c2c(n1)CCNC2
• InChI: InChI=1S/C23H18ClN7O/c1-31-21(11-19(30-31)18-4-2-3-8-27-18)32-20-10-14(12-25)5-6-15(20)23-28-17-7-9-26-13-16(17)22(24)29-23/h2-6,8,10-11,26H,7,9,13H2,1H3
• InChIKey: CDNSGYGPPGZYRR-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 101.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.90
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?

The IUPAC name of 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile (CID 168770758) is 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile.

What is the SMILES notation for 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?

The canonical SMILES for 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile is Cn1nc(-c2ccccn2)cc1Oc1cc(C#N)ccc1-c1nc(Cl)c2c(n1)CCNC2.

What is the InChIKey of 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?

The InChIKey is CDNSGYGPPGZYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O/c1-31-21(11-19(30-31)18-4-2-3-8-27-18)32-20-10-14(12-25)5-6-15(20)23-28-17-7-9-26-13-16(17)22(24)29-23/h2-6,8,10-11,26H,7,9,13H2,1H3.

What are the key properties of 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile?

4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile has a molecular weight of 443.90 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)-3-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)oxybenzonitrile is sourced from PubChem (CID 168770758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).