4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile

C32H37N9O3 — CID 146304886

About 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146304886) has the molecular formula C32H37N9O3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146304886
• Molecular Formula: C32H37N9O3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.30
• IUPAC Name: 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3ccnn3)c2)cn1
• InChI: InChI=1S/C32H37N9O3/c1-23(22-41-12-9-36-38-41)44-30-17-24(3-4-25(30)19-33)26-20-34-32(35-21-26)37-29-6-5-28(18-31(29)42-2)39-10-7-27(8-11-39)40-13-15-43-16-14-40/h3-6,9,12,17-18,20-21,23,27H,7-8,10-11,13-16,22H2,1-2H3,(H,34,35,37)/t23-/m0/s1
• InChIKey: NGGHNQQNTKRBES-QHCPKHFHSA-N
• XLogP: 4.13
• TPSA: 126.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146304886) is 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3ccnn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is NGGHNQQNTKRBES-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H37N9O3/c1-23(22-41-12-9-36-38-41)44-30-17-24(3-4-25(30)19-33)26-20-34-32(35-21-26)37-29-6-5-28(18-31(29)42-2)39-10-7-27(8-11-39)40-13-15-43-16-14-40/h3-6,9,12,17-18,20-21,23,27H,7-8,10-11,13-16,22H2,1-2H3,(H,34,35,37)/t23-/m0/s1.

What are the key properties of 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 595.71 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(triazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146304886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).