N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide

C21H27FN6O — CID 92625639

About N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide

N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide (PubChem CID 92625639) has the molecular formula C21H27FN6O and a molecular weight of 398.49 g/mol. Its IUPAC name is N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide
• PubChem CID: 92625639
• Molecular Formula: C21H27FN6O
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.22
• IUPAC Name: N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide
• SMILES: CNc1nc([C@H]2CCCN(CC(=O)Nc3ccccc3F)C2)nc2c1CNCC2
• InChI: InChI=1S/C21H27FN6O/c1-23-21-15-11-24-9-8-17(15)26-20(27-21)14-5-4-10-28(12-14)13-19(29)25-18-7-3-2-6-16(18)22/h2-3,6-7,14,24H,4-5,8-13H2,1H3,(H,25,29)(H,23,26,27)/t14-/m0/s1
• InChIKey: UTOJYFDTCVSVHK-AWEZNQCLSA-N
• XLogP: 2.12
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide?

The IUPAC name of N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide (CID 92625639) is N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide.

What is the SMILES notation for N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide?

The canonical SMILES for N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide is CNc1nc([C@H]2CCCN(CC(=O)Nc3ccccc3F)C2)nc2c1CNCC2.

What is the InChIKey of N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide?

The InChIKey is UTOJYFDTCVSVHK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27FN6O/c1-23-21-15-11-24-9-8-17(15)26-20(27-21)14-5-4-10-28(12-14)13-19(29)25-18-7-3-2-6-16(18)22/h2-3,6-7,14,24H,4-5,8-13H2,1H3,(H,25,29)(H,23,26,27)/t14-/m0/s1.

What are the key properties of N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide?

N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-2-[(3S)-3-[4-(methylamino)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 92625639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).