4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide

C24H33N9O3 — CID 121409212

About 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide

4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409212) has the molecular formula C24H33N9O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide
• PubChem CID: 121409212
• Molecular Formula: C24H33N9O3
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.27
• IUPAC Name: 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide
• SMILES: CC(C)(C)CNC(=O)c1nc(OC[C@@H]2C[C@@H]2C#N)nc(N2CCC(COc3cncnc3N)CC2)n1
• InChI: InChI=1S/C24H33N9O3/c1-24(2,3)13-28-21(34)20-30-22(32-23(31-20)36-12-17-8-16(17)9-25)33-6-4-15(5-7-33)11-35-18-10-27-14-29-19(18)26/h10,14-17H,4-8,11-13H2,1-3H3,(H,28,34)(H2,26,27,29)/t16-,17+/m1/s1
• InChIKey: JVZVOGCQBOGGNN-SJORKVTESA-N
• XLogP: 1.85
• TPSA: 165.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide?

The IUPAC name of 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide (CID 121409212) is 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide.

What is the SMILES notation for 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide?

The canonical SMILES for 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide is CC(C)(C)CNC(=O)c1nc(OC[C@@H]2C[C@@H]2C#N)nc(N2CCC(COc3cncnc3N)CC2)n1.

What is the InChIKey of 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide?

The InChIKey is JVZVOGCQBOGGNN-SJORKVTESA-N. The full InChI is InChI=1S/C24H33N9O3/c1-24(2,3)13-28-21(34)20-30-22(32-23(31-20)36-12-17-8-16(17)9-25)33-6-4-15(5-7-33)11-35-18-10-27-14-29-19(18)26/h10,14-17H,4-8,11-13H2,1-3H3,(H,28,34)(H2,26,27,29)/t16-,17+/m1/s1.

What are the key properties of 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide?

4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(4-aminopyrimidin-5-yl)oxymethyl]piperidin-1-yl]-6-[[(1R,2S)-2-cyanocyclopropyl]methoxy]-N-(2,2-dimethylpropyl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).