1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea

C23H24N6O2 — CID 91148331

IUPAC1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea
SMILESCNC(=O)NCCN(c1cccc(COc2ccccc2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H24N6O2/c1-24-23(30)26-12-13-29(22-20-10-11-25-21(20)27-16-28-22)18-7-5-6-17(14-18)15-31-19-8-3-2-4-9-19/h2-11,14,16H,12-13,15H2,1H3,(H2,24,26,30)(H,25,27,28)
InChIKeyUIPCZHUZNRMDGT-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.60
Rot. Bonds8

About 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea

1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea (PubChem CID 91148331) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea
PubChem CID91148331
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea
SMILESCNC(=O)NCCN(c1cccc(COc2ccccc2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C23H24N6O2/c1-24-23(30)26-12-13-29(22-20-10-11-25-21(20)27-16-28-22)18-7-5-6-17(14-18)15-31-19-8-3-2-4-9-19/h2-11,14,16H,12-13,15H2,1H3,(H2,24,26,30)(H,25,27,28)
InChIKeyUIPCZHUZNRMDGT-UHFFFAOYSA-N
XLogP3.60
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea?
The IUPAC name of 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea (CID 91148331) is 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea?
The canonical SMILES for 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea is CNC(=O)NCCN(c1cccc(COc2ccccc2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea?
The InChIKey is UIPCZHUZNRMDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-24-23(30)26-12-13-29(22-20-10-11-25-21(20)27-16-28-22)18-7-5-6-17(14-18)15-31-19-8-3-2-4-9-19/h2-11,14,16H,12-13,15H2,1H3,(H2,24,26,30)(H,25,27,28).
What are the key properties of 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea?
1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea has a molecular weight of 416.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[3-(phenoxymethyl)-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]urea is sourced from PubChem (CID 91148331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).