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

C31H42FN7O2 — CID 142462877

IUPAC3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea
SMILESCCCCCOCCCCCN(C)C(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C31H42FN7O2/c1-3-4-7-15-41-16-8-5-6-13-38(2)31(40)36-24-10-9-11-25(18-24)39-14-12-22-19-33-29(37-30(22)39)27-21-35-28-26(27)17-23(32)20-34-28/h12,14,17,19-21,24-25H,3-11,13,15-16,18H2,1-2H3,(H,34,35)(H,36,40)/t24-,25+/m1/s1
InChIKeyGUNNOWBSAYIVBV-RPBOFIJWSA-N
MW563.72 g/mol
LogP6.62
Rot. Bonds13

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

3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea (PubChem CID 142462877) has the molecular formula C31H42FN7O2 and a molecular weight of 563.72 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea.

Molecular Properties

Compound Name3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea
PubChem CID142462877
Molecular FormulaC31H42FN7O2
Molecular Weight563.72 g/mol
Exact Mass563.34
IUPAC Name3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea
SMILESCCCCCOCCCCCN(C)C(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1
InChIInChI=1S/C31H42FN7O2/c1-3-4-7-15-41-16-8-5-6-13-38(2)31(40)36-24-10-9-11-25(18-24)39-14-12-22-19-33-29(37-30(22)39)27-21-35-28-26(27)17-23(32)20-34-28/h12,14,17,19-21,24-25H,3-11,13,15-16,18H2,1-2H3,(H,34,35)(H,36,40)/t24-,25+/m1/s1
InChIKeyGUNNOWBSAYIVBV-RPBOFIJWSA-N
XLogP6.62
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea?
The IUPAC name of 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea (CID 142462877) is 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea.
What is the SMILES notation for 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea?
The canonical SMILES for 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea is CCCCCOCCCCCN(C)C(=O)N[C@@H]1CCC[C@H](n2ccc3cnc(-c4c[nH]c5ncc(F)cc45)nc32)C1.
What is the InChIKey of 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea?
The InChIKey is GUNNOWBSAYIVBV-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H42FN7O2/c1-3-4-7-15-41-16-8-5-6-13-38(2)31(40)36-24-10-9-11-25(18-24)39-14-12-22-19-33-29(37-30(22)39)27-21-35-28-26(27)17-23(32)20-34-28/h12,14,17,19-21,24-25H,3-11,13,15-16,18H2,1-2H3,(H,34,35)(H,36,40)/t24-,25+/m1/s1.
What are the key properties of 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea?
3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea has a molecular weight of 563.72 g/mol, XLogP of 6.62, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-1-methyl-1-(5-pentoxypentyl)urea is sourced from PubChem (CID 142462877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).