2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

C27H30FN7O3 — CID 122500474

About 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile

2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (PubChem CID 122500474) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
• PubChem CID: 122500474
• Molecular Formula: C27H30FN7O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile
• SMILES: CC(C)(O)C1CCN(C(=O)c2coc(Nc3ncnc4c3CCN(c3ccc(C#N)c(CF)c3)C4)n2)CC1
• InChI: InChI=1S/C27H30FN7O3/c1-27(2,37)19-5-8-34(9-6-19)25(36)23-15-38-26(32-23)33-24-21-7-10-35(14-22(21)30-16-31-24)20-4-3-17(13-29)18(11-20)12-28/h3-4,11,15-16,19,37H,5-10,12,14H2,1-2H3,(H,30,31,32,33)
• InChIKey: DJDFEWPQTUJFKR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 131.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The IUPAC name of 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile (CID 122500474) is 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile.

What is the SMILES notation for 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The canonical SMILES for 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is CC(C)(O)C1CCN(C(=O)c2coc(Nc3ncnc4c3CCN(c3ccc(C#N)c(CF)c3)C4)n2)CC1.

What is the InChIKey of 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

The InChIKey is DJDFEWPQTUJFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-27(2,37)19-5-8-34(9-6-19)25(36)23-15-38-26(32-23)33-24-21-7-10-35(14-22(21)30-16-31-24)20-4-3-17(13-29)18(11-20)12-28/h3-4,11,15-16,19,37H,5-10,12,14H2,1-2H3,(H,30,31,32,33).

What are the key properties of 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile?

2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile has a molecular weight of 519.58 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(fluoromethyl)-4-[4-[[4-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]benzonitrile is sourced from PubChem (CID 122500474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).