(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C26H26F4N6O2 — CID 176734155

About (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 176734155) has the molecular formula C26H26F4N6O2 and a molecular weight of 530.53 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

• Compound Name: (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• PubChem CID: 176734155
• Molecular Formula: C26H26F4N6O2
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.21
• IUPAC Name: (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
• SMILES: COc1cc(F)c(-c2cc(Cn3ccc4ncncc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
• InChI: InChI=1S/C26H26F4N6O2/c1-38-23-9-17(27)16(8-18(23)28)20-7-15(12-35-6-3-19-22(35)10-32-14-34-19)21(11-33-20)36-5-2-4-26(31,13-36)24(37)25(29)30/h3,6-11,14,24-25,37H,2,4-5,12-13,31H2,1H3/t24-,26-/m1/s1
• InChIKey: BYIJJJJWDMMJED-AOYPEHQESA-N
• XLogP: 3.75
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The IUPAC name of (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 176734155) is (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is COc1cc(F)c(-c2cc(Cn3ccc4ncncc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.

What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

The InChIKey is BYIJJJJWDMMJED-AOYPEHQESA-N. The full InChI is InChI=1S/C26H26F4N6O2/c1-38-23-9-17(27)16(8-18(23)28)20-7-15(12-35-6-3-19-22(35)10-32-14-34-19)21(11-33-20)36-5-2-4-26(31,13-36)24(37)25(29)30/h3,6-11,14,24-25,37H,2,4-5,12-13,31H2,1H3/t24-,26-/m1/s1.

What are the key properties of (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?

(1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 530.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(3R)-3-amino-1-[6-(2,5-difluoro-4-methoxyphenyl)-4-(pyrrolo[3,2-d]pyrimidin-5-ylmethyl)-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 176734155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).