(2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one

C53H64Cl2F2N14O — CID 150566394

IUPAC(2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
SMILESCCCC(CCC1C=CC=CN1[C@@H](CN(C)C)C(=O)[C@H](CN(C)C)N1C=CC=CC1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C53H64Cl2F2N14O/c1-7-13-35(64-52-43(56)29-62-50(66-52)41-27-60-48-39(41)23-33(54)25-58-48)17-19-37-15-9-11-21-70(37)45(31-68(3)4)47(72)46(32-69(5)6)71-22-12-10-16-38(71)20-18-36(14-8-2)65-53-44(57)30-63-51(67-53)42-28-61-49-40(42)24-34(55)26-59-49/h9-12,15-16,21-30,35-38,45-46H,7-8,13-14,17-20,31-32H2,1-6H3,(H,58,60)(H,59,61)(H,62,64,66)(H,63,65,67)/t35?,36?,37?,38?,45-,46-/m0/s1
InChIKeyIKXOVTVMZYUOON-KSQVIHAUSA-N
MW1022.09 g/mol
LogP10.30
Rot. Bonds24

About (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one

(2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one (PubChem CID 150566394) has the molecular formula C53H64Cl2F2N14O and a molecular weight of 1022.09 g/mol. Its IUPAC name is (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one.

Molecular Properties

Compound Name(2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
PubChem CID150566394
Molecular FormulaC53H64Cl2F2N14O
Molecular Weight1022.09 g/mol
Exact Mass1020.47
IUPAC Name(2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one
SMILESCCCC(CCC1C=CC=CN1[C@@H](CN(C)C)C(=O)[C@H](CN(C)C)N1C=CC=CC1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C53H64Cl2F2N14O/c1-7-13-35(64-52-43(56)29-62-50(66-52)41-27-60-48-39(41)23-33(54)25-58-48)17-19-37-15-9-11-21-70(37)45(31-68(3)4)47(72)46(32-69(5)6)71-22-12-10-16-38(71)20-18-36(14-8-2)65-53-44(57)30-63-51(67-53)42-28-61-49-40(42)24-34(55)26-59-49/h9-12,15-16,21-30,35-38,45-46H,7-8,13-14,17-20,31-32H2,1-6H3,(H,58,60)(H,59,61)(H,62,64,66)(H,63,65,67)/t35?,36?,37?,38?,45-,46-/m0/s1
InChIKeyIKXOVTVMZYUOON-KSQVIHAUSA-N
XLogP10.30
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.09
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one with MolForge

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Related Compounds

N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N,N-Dimethyl-L-Alaninamide
CID 57598054
2-[(3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]acetamide
CID 68007801
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-3-yl)pyrimidin-4-amine
CID 57597738
N~2~-[2-(5-Chloro-1h-Pyrrolo[2,3-B]pyridin-3-Yl)-5-Fluoropyrimidin-4-Yl]-N-(2,2,2-Trifluoroethyl)-L-Alaninamide
CID 57597892
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750294
US10654855, Example 53
CID 155490071
N-[(5-chloro-2-pyridyl)methyl]-4-[6-(3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114902
(S)-1-(2-(5-Chloro-1H-pyrrolo[2,3-B]pyridin-3-YL)-5-fluoropyrimidin-4-YL)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 16655031
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 24884620
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 24884621
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-2-methyl-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 24884622
(2S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 24884844

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
The IUPAC name of (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one (CID 150566394) is (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one.
What is the SMILES notation for (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
The canonical SMILES for (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one is CCCC(CCC1C=CC=CN1[C@@H](CN(C)C)C(=O)[C@H](CN(C)C)N1C=CC=CC1CCC(CCC)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F)Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
The InChIKey is IKXOVTVMZYUOON-KSQVIHAUSA-N. The full InChI is InChI=1S/C53H64Cl2F2N14O/c1-7-13-35(64-52-43(56)29-62-50(66-52)41-27-60-48-39(41)23-33(54)25-58-48)17-19-37-15-9-11-21-70(37)45(31-68(3)4)47(72)46(32-69(5)6)71-22-12-10-16-38(71)20-18-36(14-8-2)65-53-44(57)30-63-51(67-53)42-28-61-49-40(42)24-34(55)26-59-49/h9-12,15-16,21-30,35-38,45-46H,7-8,13-14,17-20,31-32H2,1-6H3,(H,58,60)(H,59,61)(H,62,64,66)(H,63,65,67)/t35?,36?,37?,38?,45-,46-/m0/s1.
What are the key properties of (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one?
(2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one has a molecular weight of 1022.09 g/mol, XLogP of 10.30, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-bis[2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]hexyl]-2H-pyridin-1-yl]-1,5-bis(dimethylamino)pentan-3-one is sourced from PubChem (CID 150566394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).