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

C29H33N7O — CID 67986349

IUPAC1-(2-piperidin-1-ylphenyl)-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)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C29H33N7O/c37-29(34-25-11-2-3-12-26(25)35-15-4-1-5-16-35)33-23-10-6-8-21(18-23)22-9-7-17-36(19-22)28-24-13-14-30-27(24)31-20-32-28/h2-3,6,8,10-14,18,20,22H,1,4-5,7,9,15-17,19H2,(H,30,31,32)(H2,33,34,37)
InChIKeyNSVAODWRRXRPHA-UHFFFAOYSA-N
MW495.63 g/mol
LogP5.98
Rot. Bonds5

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

1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986349) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986349
Molecular FormulaC29H33N7O
Molecular Weight495.63 g/mol
Exact Mass495.27
IUPAC Name1-(2-piperidin-1-ylphenyl)-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)Nc1ccccc1N1CCCCC1
InChIInChI=1S/C29H33N7O/c37-29(34-25-11-2-3-12-26(25)35-15-4-1-5-16-35)33-23-10-6-8-21(18-23)22-9-7-17-36(19-22)28-24-13-14-30-27(24)31-20-32-28/h2-3,6,8,10-14,18,20,22H,1,4-5,7,9,15-17,19H2,(H,30,31,32)(H2,33,34,37)
InChIKeyNSVAODWRRXRPHA-UHFFFAOYSA-N
XLogP5.98
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986349) is 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-piperidin-1-ylphenyl)-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)Nc1ccccc1N1CCCCC1.
What is the InChIKey of 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is NSVAODWRRXRPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O/c37-29(34-25-11-2-3-12-26(25)35-15-4-1-5-16-35)33-23-10-6-8-21(18-23)22-9-7-17-36(19-22)28-24-13-14-30-27(24)31-20-32-28/h2-3,6,8,10-14,18,20,22H,1,4-5,7,9,15-17,19H2,(H,30,31,32)(H2,33,34,37).
What are the key properties of 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 495.63 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-piperidin-1-ylphenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).