[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate

C34H35F4N9O4 — CID 176591557

IUPAC[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(NCOC(=O)NCc5ccccc5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C34H35F4N9O4/c1-50-27-12-23(35)22(11-24(27)36)25-10-21(26(14-40-25)46-9-5-8-34(39,16-46)29(48)30(37)38)15-47-18-44-28-31(42-17-43-32(28)47)45-19-51-33(49)41-13-20-6-3-2-4-7-20/h2-4,6-7,10-12,14,17-18,29-30,48H,5,8-9,13,15-16,19,39H2,1H3,(H,41,49)(H,42,43,45)/t29-,34-/m1/s1
InChIKeyDRQRWCKFOQQBLB-ANHUGMMASA-N
MW709.71 g/mol
LogP4.44
Rot. Bonds12

About [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate

[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate (PubChem CID 176591557) has the molecular formula C34H35F4N9O4 and a molecular weight of 709.71 g/mol. Its IUPAC name is [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate.

Molecular Properties

Compound Name[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
PubChem CID176591557
Molecular FormulaC34H35F4N9O4
Molecular Weight709.71 g/mol
Exact Mass709.27
IUPAC Name[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate
SMILESCOc1cc(F)c(-c2cc(Cn3cnc4c(NCOC(=O)NCc5ccccc5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F
InChIInChI=1S/C34H35F4N9O4/c1-50-27-12-23(35)22(11-24(27)36)25-10-21(26(14-40-25)46-9-5-8-34(39,16-46)29(48)30(37)38)15-47-18-44-28-31(42-17-43-32(28)47)45-19-51-33(49)41-13-20-6-3-2-4-7-20/h2-4,6-7,10-12,14,17-18,29-30,48H,5,8-9,13,15-16,19,39H2,1H3,(H,41,49)(H,42,43,45)/t29-,34-/m1/s1
InChIKeyDRQRWCKFOQQBLB-ANHUGMMASA-N
XLogP4.44
TPSA165.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate?
The IUPAC name of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate (CID 176591557) is [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate.
What is the SMILES notation for [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate?
The canonical SMILES for [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate is COc1cc(F)c(-c2cc(Cn3cnc4c(NCOC(=O)NCc5ccccc5)ncnc43)c(N3CCC[C@](N)([C@H](O)C(F)F)C3)cn2)cc1F.
What is the InChIKey of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate?
The InChIKey is DRQRWCKFOQQBLB-ANHUGMMASA-N. The full InChI is InChI=1S/C34H35F4N9O4/c1-50-27-12-23(35)22(11-24(27)36)25-10-21(26(14-40-25)46-9-5-8-34(39,16-46)29(48)30(37)38)15-47-18-44-28-31(42-17-43-32(28)47)45-19-51-33(49)41-13-20-6-3-2-4-7-20/h2-4,6-7,10-12,14,17-18,29-30,48H,5,8-9,13,15-16,19,39H2,1H3,(H,41,49)(H,42,43,45)/t29-,34-/m1/s1.
What are the key properties of [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate?
[[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate has a molecular weight of 709.71 g/mol, XLogP of 4.44, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[9-[[5-[(3R)-3-amino-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-1-yl]-2-(2,5-difluoro-4-methoxyphenyl)-4-pyridinyl]methyl]purin-6-yl]amino]methyl N-benzylcarbamate is sourced from PubChem (CID 176591557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).