N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine

C26H33N5O2 — CID 95836059

About N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine

N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 95836059) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
• PubChem CID: 95836059
• Molecular Formula: C26H33N5O2
• Molecular Weight: 447.58 g/mol
• Exact Mass: 447.26
• IUPAC Name: N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine
• SMILES: COCc1cc(CN2CCC[C@@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C
• InChI: InChI=1S/C26H33N5O2/c1-19(2)33-24-11-10-20(15-22(24)18-32-3)16-31-14-5-7-21(17-31)23-8-4-9-25(29-23)30-26-27-12-6-13-28-26/h4,6,8-13,15,19,21H,5,7,14,16-18H2,1-3H3,(H,27,28,29,30)/t21-/m1/s1
• InChIKey: UDODKVNPNSKJEI-OAQYLSRUSA-N
• XLogP: 4.93
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.58
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine?

The IUPAC name of N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine (CID 95836059) is N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine.

What is the SMILES notation for N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine?

The canonical SMILES for N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine is COCc1cc(CN2CCC[C@@H](c3cccc(Nc4ncccn4)n3)C2)ccc1OC(C)C.

What is the InChIKey of N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine?

The InChIKey is UDODKVNPNSKJEI-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19(2)33-24-11-10-20(15-22(24)18-32-3)16-31-14-5-7-21(17-31)23-8-4-9-25(29-23)30-26-27-12-6-13-28-26/h4,6,8-13,15,19,21H,5,7,14,16-18H2,1-3H3,(H,27,28,29,30)/t21-/m1/s1.

What are the key properties of N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine?

N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 447.58 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(3R)-1-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methyl]piperidin-3-yl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 95836059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).