3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea

C34H43F2N7O4 — CID 146326314

IUPAC3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea
SMILESCCOCCOCCOCCNC(=O)N(CCc1ccccc1)[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIInChI=1S/C34H43F2N7O4/c1-2-45-15-16-47-18-17-46-14-12-37-34(44)43(13-11-24-7-4-3-5-8-24)27-10-6-9-26(20-27)41-33-30(36)23-40-32(42-33)29-22-39-31-28(29)19-25(35)21-38-31/h3-5,7-8,19,21-23,26-27H,2,6,9-18,20H2,1H3,(H,37,44)(H,38,39)(H,40,41,42)/t26-,27+/m0/s1
InChIKeyJJJBKUSBUGMKCN-RRPNLBNLSA-N
MW651.76 g/mol
LogP5.35
Rot. Bonds17

About 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea

3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea (PubChem CID 146326314) has the molecular formula C34H43F2N7O4 and a molecular weight of 651.76 g/mol. Its IUPAC name is 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea.

Molecular Properties

Compound Name3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea
PubChem CID146326314
Molecular FormulaC34H43F2N7O4
Molecular Weight651.76 g/mol
Exact Mass651.33
IUPAC Name3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea
SMILESCCOCCOCCOCCNC(=O)N(CCc1ccccc1)[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1
InChIInChI=1S/C34H43F2N7O4/c1-2-45-15-16-47-18-17-46-14-12-37-34(44)43(13-11-24-7-4-3-5-8-24)27-10-6-9-26(20-27)41-33-30(36)23-40-32(42-33)29-22-39-31-28(29)19-25(35)21-38-31/h3-5,7-8,19,21-23,26-27H,2,6,9-18,20H2,1H3,(H,37,44)(H,38,39)(H,40,41,42)/t26-,27+/m0/s1
InChIKeyJJJBKUSBUGMKCN-RRPNLBNLSA-N
XLogP5.35
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.76
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea with MolForge

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Related Compounds

1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44599203
1-[4-(4-Morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 44600806
N-((1R,3S)-3-(5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-pyrimidin-4-ylamino)cyclohexyl)pyrrolidine-1-carboxamide
CID 49818717
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-(4-fluorophenyl)urea
CID 44600956
1-(2-fluorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986358
N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]morpholine-4-carboxamide
CID 68007082
N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 68007255
N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-morpholine-4-carboxamide
CID 68007473
3-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,1-dimethylurea
CID 68101974
3-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1-(2-hydroxyethyl)-1-phenylurea
CID 68522320
2-fluoro-3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 72706006

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea?
The IUPAC name of 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea (CID 146326314) is 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea.
What is the SMILES notation for 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea?
The canonical SMILES for 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea is CCOCCOCCOCCNC(=O)N(CCc1ccccc1)[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)C1.
What is the InChIKey of 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea?
The InChIKey is JJJBKUSBUGMKCN-RRPNLBNLSA-N. The full InChI is InChI=1S/C34H43F2N7O4/c1-2-45-15-16-47-18-17-46-14-12-37-34(44)43(13-11-24-7-4-3-5-8-24)27-10-6-9-26(20-27)41-33-30(36)23-40-32(42-33)29-22-39-31-28(29)19-25(35)21-38-31/h3-5,7-8,19,21-23,26-27H,2,6,9-18,20H2,1H3,(H,37,44)(H,38,39)(H,40,41,42)/t26-,27+/m0/s1.
What are the key properties of 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea?
3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea has a molecular weight of 651.76 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-1-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]-1-(2-phenylethyl)urea is sourced from PubChem (CID 146326314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).