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

C25H28N6O2 — CID 153433891

IUPAC1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(CO)cc4)cc3)c12
InChIInChI=1S/C25H28N6O2/c1-17-14-26-24-22(17)23(27-16-28-24)19-6-8-20(9-7-19)29-25(33)31(13-12-30(2)3)21-10-4-18(15-32)5-11-21/h4-11,14,16,32H,12-13,15H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKeyYUMBLPRGYHYWIJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.03
Rot. Bonds7

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

1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (PubChem CID 153433891) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
PubChem CID153433891
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
SMILESCc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(CO)cc4)cc3)c12
InChIInChI=1S/C25H28N6O2/c1-17-14-26-24-22(17)23(27-16-28-24)19-6-8-20(9-7-19)29-25(33)31(13-12-30(2)3)21-10-4-18(15-32)5-11-21/h4-11,14,16,32H,12-13,15H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKeyYUMBLPRGYHYWIJ-UHFFFAOYSA-N
XLogP4.03
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-1-(2-hydroxyethyl)-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 118732095
1-(2-hydroxyethyl)-1-[3-methyl-5-[2-[2-methyl-N-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoyl]anilino]ethoxy]phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea
CID 139519594
2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethylazanium
CID 6941397
1-(2-aminoethyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)urea
CID 770559
ethyl 4-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599157
1-[2-fluoro-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(2-methyl-4-pyridinyl)urea
CID 122194168
1-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)urea
CID 11647475
N-[3-[3-[3-(dimethylamino)propoxy]phenyl]phenyl]-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362106
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
1-[4-(hydroxymethyl)phenyl]-3-(4-methylphenyl)urea
CID 64794146
3-[4-(aminomethyl)phenyl]-1-ethyl-1-pyridin-4-ylurea
CID 106936437
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea (CID 153433891) is 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCN(C)C)c4ccc(CO)cc4)cc3)c12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
The InChIKey is YUMBLPRGYHYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-14-26-24-22(17)23(27-16-28-24)19-6-8-20(9-7-19)29-25(33)31(13-12-30(2)3)21-10-4-18(15-32)5-11-21/h4-11,14,16,32H,12-13,15H2,1-3H3,(H,29,33)(H,26,27,28).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea?
1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea has a molecular weight of 444.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[4-(hydroxymethyl)phenyl]-3-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]urea is sourced from PubChem (CID 153433891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).