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

C29H32N6O — CID 51001177

IUPAC1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C1CCCC1
InChIInChI=1S/C29H32N6O/c36-29(34-26-13-4-3-12-24(26)20-7-1-2-8-20)33-23-11-5-9-21(17-23)22-10-6-16-35(18-22)28-25-14-15-30-27(25)31-19-32-28/h3-5,9,11-15,17,19-20,22H,1-2,6-8,10,16,18H2,(H,30,31,32)(H2,33,34,36)
InChIKeyXBTBKPYGBVEBFA-UHFFFAOYSA-N
MW480.62 g/mol
LogP6.64
Rot. Bonds5

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

1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 51001177) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID51001177
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C1CCCC1
InChIInChI=1S/C29H32N6O/c36-29(34-26-13-4-3-12-24(26)20-7-1-2-8-20)33-23-11-5-9-21(17-23)22-10-6-16-35(18-22)28-25-14-15-30-27(25)31-19-32-28/h3-5,9,11-15,17,19-20,22H,1-2,6-8,10,16,18H2,(H,30,31,32)(H2,33,34,36)
InChIKeyXBTBKPYGBVEBFA-UHFFFAOYSA-N
XLogP6.64
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 51001177) is 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C1CCCC1.
What is the InChIKey of 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is XBTBKPYGBVEBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c36-29(34-26-13-4-3-12-24(26)20-7-1-2-8-20)33-23-11-5-9-21(17-23)22-10-6-16-35(18-22)28-25-14-15-30-27(25)31-19-32-28/h3-5,9,11-15,17,19-20,22H,1-2,6-8,10,16,18H2,(H,30,31,32)(H2,33,34,36).
What are the key properties of 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 480.62 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 51001177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).