1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea

About 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea

1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea (PubChem CID 163783387) has the molecular formula C29H38FN7O3 and a molecular weight of 551.67 g/mol. Its IUPAC name is 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea.

Molecular Properties

Compound Name	1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea
PubChem CID	163783387
Molecular Formula	C29H38FN7O3
Molecular Weight	551.67 g/mol
Exact Mass	551.30
IUPAC Name	1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea
SMILES	CCCCCOCCOCCNC(=O)N[C@@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChI	InChI=1S/C29H38FN7O3/c1-2-3-4-11-39-13-14-40-12-9-31-29(38)35-22-6-5-7-23(16-22)37-10-8-20-17-32-27(36-28(20)37)25-19-34-26-24(25)15-21(30)18-33-26/h8,10,15,17-19,22-23H,2-7,9,11-14,16H2,1H3,(H,33,34)(H2,31,35,38)/t22-,23?/m1/s1
InChIKey	MQNBFSNTSWDECL-WTQRLHSKSA-N
XLogP	5.12
TPSA	118.98 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea?

The IUPAC name of 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea (CID 163783387) is 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea.

What is the SMILES notation for 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea?

The canonical SMILES for 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea is CCCCCOCCOCCNC(=O)N[C@@H]1CCCC(n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.

What is the InChIKey of 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea?

The InChIKey is MQNBFSNTSWDECL-WTQRLHSKSA-N. The full InChI is InChI=1S/C29H38FN7O3/c1-2-3-4-11-39-13-14-40-12-9-31-29(38)35-22-6-5-7-23(16-22)37-10-8-20-17-32-27(36-28(20)37)25-19-34-26-24(25)15-21(30)18-33-26/h8,10,15,17-19,22-23H,2-7,9,11-14,16H2,1H3,(H,33,34)(H2,31,35,38)/t22-,23?/m1/s1.

What are the key properties of 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea?

1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea has a molecular weight of 551.67 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-[2-(2-pentoxyethoxy)ethyl]urea is sourced from PubChem (CID 163783387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).