(1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

C53H57F6N19O3 — CID 170601081

IUPAC(1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESC[C@@H](c1cc(-c2ccc(OCN[C@]3([C@H](O)C(F)F)CCCN(c4cnc(-c5cc6cnn(C)c6cc5F)cc4C(C)(C)n4cnc5c(N)ncnc54)C3)c(F)n2)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1)n1cnc2c(N)ncnc21
InChIInChI=1S/C53H57F6N19O3/c1-27(77-24-69-40-47(60)65-22-67-49(40)77)29-14-35(64-18-37(29)75-11-5-9-52(62,20-75)42(79)44(55)56)33-7-8-39(46(59)73-33)81-26-71-53(43(80)45(57)58)10-6-12-76(21-53)38-19-63-34(30-13-28-17-72-74(4)36(28)16-32(30)54)15-31(38)51(2,3)78-25-70-41-48(61)66-23-68-50(41)78/h7-8,13-19,22-25,27,42-45,71,79-80H,5-6,9-12,20-21,26,62H2,1-4H3,(H2,60,65,67)(H2,61,66,68)/t27-,42+,43+,52+,53+/m0/s1
InChIKeyQYIGCBQEKUHTIU-NXUASCNJSA-N
MW1122.16 g/mol
LogP5.72
Rot. Bonds16

About (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol

(1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (PubChem CID 170601081) has the molecular formula C53H57F6N19O3 and a molecular weight of 1122.16 g/mol. Its IUPAC name is (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.

Molecular Properties

Compound Name(1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
PubChem CID170601081
Molecular FormulaC53H57F6N19O3
Molecular Weight1122.16 g/mol
Exact Mass1121.48
IUPAC Name(1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol
SMILESC[C@@H](c1cc(-c2ccc(OCN[C@]3([C@H](O)C(F)F)CCCN(c4cnc(-c5cc6cnn(C)c6cc5F)cc4C(C)(C)n4cnc5c(N)ncnc54)C3)c(F)n2)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1)n1cnc2c(N)ncnc21
InChIInChI=1S/C53H57F6N19O3/c1-27(77-24-69-40-47(60)65-22-67-49(40)77)29-14-35(64-18-37(29)75-11-5-9-52(62,20-75)42(79)44(55)56)33-7-8-39(46(59)73-33)81-26-71-53(43(80)45(57)58)10-6-12-76(21-53)38-19-63-34(30-13-28-17-72-74(4)36(28)16-32(30)54)15-31(38)51(2,3)78-25-70-41-48(61)66-23-68-50(41)78/h7-8,13-19,22-25,27,42-45,71,79-80H,5-6,9-12,20-21,26,62H2,1-4H3,(H2,60,65,67)(H2,61,66,68)/t27-,42+,43+,52+,53+/m0/s1
InChIKeyQYIGCBQEKUHTIU-NXUASCNJSA-N
XLogP5.72
TPSA289.95 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001122.16
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol with MolForge

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Launch Full Analysis

Related Compounds

TLR7 agonist 19
CID 166685067
US11420970, Example 118
CID 156073208
7-[[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-pyridinyl]methoxy]-2-ethyl-N-(2-methoxyethyl)-1,5-naphthyridin-4-amine
CID 156304012
7-[5-[(6-Ethyl-8-morpholin-4-yl-1,5-naphthyridin-3-yl)oxymethyl]-3-pyridinyl]-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156304073
(2R,3R,4S,5R)-2-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[6-ethyl-8-(2-methoxyethylamino)-1,5-naphthyridin-3-yl]oxymethyl]oxolane-3,4-diol
CID 164570051
US20230399342, Example 27
CID 170433480
US20230399342, Example 26
CID 170433779
US10544143, Example 173
CID 138686432
WO2022090481, Example I-029
CID 164514169
(3S)-3-[[5-amino-1-[[3-methoxy-5-(1-piperidin-4-ylpiperidin-4-yl)-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 156813481
(3S)-3-[[5-amino-1-[[3-methoxy-5-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166695235
WO2022090481, Example I-025
CID 163273347

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The IUPAC name of (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol (CID 170601081) is (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol.
What is the SMILES notation for (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The canonical SMILES for (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is C[C@@H](c1cc(-c2ccc(OCN[C@]3([C@H](O)C(F)F)CCCN(c4cnc(-c5cc6cnn(C)c6cc5F)cc4C(C)(C)n4cnc5c(N)ncnc54)C3)c(F)n2)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1)n1cnc2c(N)ncnc21.
What is the InChIKey of (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
The InChIKey is QYIGCBQEKUHTIU-NXUASCNJSA-N. The full InChI is InChI=1S/C53H57F6N19O3/c1-27(77-24-69-40-47(60)65-22-67-49(40)77)29-14-35(64-18-37(29)75-11-5-9-52(62,20-75)42(79)44(55)56)33-7-8-39(46(59)73-33)81-26-71-53(43(80)45(57)58)10-6-12-76(21-53)38-19-63-34(30-13-28-17-72-74(4)36(28)16-32(30)54)15-31(38)51(2,3)78-25-70-41-48(61)66-23-68-50(41)78/h7-8,13-19,22-25,27,42-45,71,79-80H,5-6,9-12,20-21,26,62H2,1-4H3,(H2,60,65,67)(H2,61,66,68)/t27-,42+,43+,52+,53+/m0/s1.
What are the key properties of (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol?
(1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol has a molecular weight of 1122.16 g/mol, XLogP of 5.72, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R)-3-amino-1-[4-[(1S)-1-(6-aminopurin-9-yl)ethyl]-6-[5-[[[(3R)-1-[4-[2-(6-aminopurin-9-yl)propan-2-yl]-6-(6-fluoro-1-methylindazol-5-yl)-3-pyridinyl]-3-[(1S)-2,2-difluoro-1-hydroxyethyl]piperidin-3-yl]amino]methoxy]-6-fluoro-2-pyridinyl]-3-pyridinyl]piperidin-3-yl]-2,2-difluoroethanol is sourced from PubChem (CID 170601081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).