1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

C23H24N6O2 — CID 118732103

IUPAC1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(N(CCN)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C23H24N6O2/c1-15-13-25-22-20(15)21(26-14-27-22)16-3-5-17(6-4-16)28-23(30)29(12-11-24)18-7-9-19(31-2)10-8-18/h3-10,13-14H,11-12,24H2,1-2H3,(H,28,30)(H,25,26,27)
InChIKeyNXMSNDXZBDENPU-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.94
Rot. Bonds6

About 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea

1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 118732103) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID118732103
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCOc1ccc(N(CCN)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1
InChIInChI=1S/C23H24N6O2/c1-15-13-25-22-20(15)21(26-14-27-22)16-3-5-17(6-4-16)28-23(30)29(12-11-24)18-7-9-19(31-2)10-8-18/h3-10,13-14H,11-12,24H2,1-2H3,(H,28,30)(H,25,26,27)
InChIKeyNXMSNDXZBDENPU-UHFFFAOYSA-N
XLogP3.94
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 118732103) is 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is COc1ccc(N(CCN)C(=O)Nc2ccc(-c3ncnc4[nH]cc(C)c34)cc2)cc1.
What is the InChIKey of 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is NXMSNDXZBDENPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15-13-25-22-20(15)21(26-14-27-22)16-3-5-17(6-4-16)28-23(30)29(12-11-24)18-7-9-19(31-2)10-8-18/h3-10,13-14H,11-12,24H2,1-2H3,(H,28,30)(H,25,26,27).
What are the key properties of 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 416.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-(4-methoxyphenyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 118732103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).