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

C25H26N6O — CID 67986384

IUPAC1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C25H26N6O/c32-25(27-15-18-6-2-1-3-7-18)30-21-10-4-8-19(14-21)20-9-5-13-31(16-20)24-22-11-12-26-23(22)28-17-29-24/h1-4,6-8,10-12,14,17,20H,5,9,13,15-16H2,(H,26,28,29)(H2,27,30,32)
InChIKeyXKIIREHJCDAFNL-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.66
Rot. Bonds5

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

1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986384) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986384
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(NCc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIInChI=1S/C25H26N6O/c32-25(27-15-18-6-2-1-3-7-18)30-21-10-4-8-19(14-21)20-9-5-13-31(16-20)24-22-11-12-26-23(22)28-17-29-24/h1-4,6-8,10-12,14,17,20H,5,9,13,15-16H2,(H,26,28,29)(H2,27,30,32)
InChIKeyXKIIREHJCDAFNL-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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986384) is 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(NCc1ccccc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1.
What is the InChIKey of 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is XKIIREHJCDAFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c32-25(27-15-18-6-2-1-3-7-18)30-21-10-4-8-19(14-21)20-9-5-13-31(16-20)24-22-11-12-26-23(22)28-17-29-24/h1-4,6-8,10-12,14,17,20H,5,9,13,15-16H2,(H,26,28,29)(H2,27,30,32).
What are the key properties of 1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]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-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).