1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea

C24H32N8O — CID 156857432

IUPAC1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cn(C3CCN(C4CCNCC4)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H32N8O/c1-26-24(33)30-17-4-2-16(3-5-17)20-14-32(23-21(20)22(25)28-15-29-23)19-8-12-31(13-9-19)18-6-10-27-11-7-18/h2-5,14-15,18-19,27H,6-13H2,1H3,(H2,25,28,29)(H2,26,30,33)
InChIKeyGYRUTRBDDXWXKV-UHFFFAOYSA-N
MW448.58 g/mol
LogP2.82
Rot. Bonds4

About 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea

1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea (PubChem CID 156857432) has the molecular formula C24H32N8O and a molecular weight of 448.58 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
PubChem CID156857432
Molecular FormulaC24H32N8O
Molecular Weight448.58 g/mol
Exact Mass448.27
IUPAC Name1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(-c2cn(C3CCN(C4CCNCC4)CC3)c3ncnc(N)c23)cc1
InChIInChI=1S/C24H32N8O/c1-26-24(33)30-17-4-2-16(3-5-17)20-14-32(23-21(20)22(25)28-15-29-23)19-8-12-31(13-9-19)18-6-10-27-11-7-18/h2-5,14-15,18-19,27H,6-13H2,1H3,(H2,25,28,29)(H2,26,30,33)
InChIKeyGYRUTRBDDXWXKV-UHFFFAOYSA-N
XLogP2.82
TPSA113.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-amino-5-(4-chlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 59633608
tert-butyl formate;5-(4-phenoxyphenyl)-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 174760975
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 122512830
5-[4-(4-methylphenoxy)phenyl]-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857280
7-cyclohexyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;ethane;1-methylpiperazine
CID 156857412
5-bromo-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 164579497
2-[4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(methylamino)cyclohexyl]-N-methylacetamide
CID 156857271
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-(3-fluorophenyl)-2-oxopyridine-3-carboxamide
CID 122512925
5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide
CID 164579517
7-[1-(1-methylpiperidin-3-yl)piperidin-4-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156857198
1-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-[3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]phenyl]urea
CID 168833204
5-(2-aminopyrimidin-5-yl)-7-cyclopropylpyrrolo[2,3-d]pyrimidin-4-amine
CID 162364990

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea (CID 156857432) is 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea is CNC(=O)Nc1ccc(-c2cn(C3CCN(C4CCNCC4)CC3)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea?
The InChIKey is GYRUTRBDDXWXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O/c1-26-24(33)30-17-4-2-16(3-5-17)20-14-32(23-21(20)22(25)28-15-29-23)19-8-12-31(13-9-19)18-6-10-27-11-7-18/h2-5,14-15,18-19,27H,6-13H2,1H3,(H2,25,28,29)(H2,26,30,33).
What are the key properties of 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea?
1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea has a molecular weight of 448.58 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-(1-piperidin-4-ylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-methylurea is sourced from PubChem (CID 156857432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).