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

C25H26N6O — CID 67986383

IUPAC1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1
InChIInChI=1S/C25H26N6O/c32-25(30-21-9-2-1-3-10-21)27-15-18-6-4-7-19(14-18)20-8-5-13-31(16-20)24-22-11-12-26-23(22)28-17-29-24/h1-4,6-7,9-12,14,17,20H,5,8,13,15-16H2,(H,26,28,29)(H2,27,30,32)
InChIKeyIBARZSGBWHYLIN-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.66
Rot. Bonds5

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

1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea (PubChem CID 67986383) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea
PubChem CID67986383
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea
SMILESO=C(NCc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1
InChIInChI=1S/C25H26N6O/c32-25(30-21-9-2-1-3-10-21)27-15-18-6-4-7-19(14-18)20-8-5-13-31(16-20)24-22-11-12-26-23(22)28-17-29-24/h1-4,6-7,9-12,14,17,20H,5,8,13,15-16H2,(H,26,28,29)(H2,27,30,32)
InChIKeyIBARZSGBWHYLIN-UHFFFAOYSA-N
XLogP4.66
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986384
N-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]benzamide
CID 51000607
1-cyclobutyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986380
molecular hydrogen;1-phenyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]phenyl]urea
CID 160659787
1-(piperidin-2-ylmethyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986399
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
1-(2-cyclopropylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 51001094
1-[2-(2-hydroxypropan-2-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986366
2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000696
1-[2-(dimethylamino)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea;molecular hydrogen
CID 160695626
N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
CID 129395833
4-methoxy-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000694

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea?
The IUPAC name of 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea (CID 67986383) is 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea?
The canonical SMILES for 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea is O=C(NCc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea?
The InChIKey is IBARZSGBWHYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c32-25(30-21-9-2-1-3-10-21)27-15-18-6-4-7-19(14-18)20-8-5-13-31(16-20)24-22-11-12-26-23(22)28-17-29-24/h1-4,6-7,9-12,14,17,20H,5,8,13,15-16H2,(H,26,28,29)(H2,27,30,32).
What are the key properties of 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea?
1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea has a molecular weight of 426.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]methyl]urea is sourced from PubChem (CID 67986383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).