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

C24H23ClN6O — CID 51000932

IUPAC1-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClN6O/c25-20-8-1-2-9-21(20)30-24(32)29-18-7-3-5-16(13-18)17-6-4-12-31(14-17)23-19-10-11-26-22(19)27-15-28-23/h1-3,5,7-11,13,15,17H,4,6,12,14H2,(H,26,27,28)(H2,29,30,32)
InChIKeyGPQSLDCDJUPTQR-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.64
Rot. Bonds4

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

1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 51000932) has the molecular formula C24H23ClN6O and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID51000932
Molecular FormulaC24H23ClN6O
Molecular Weight446.94 g/mol
Exact Mass446.16
IUPAC Name1-(2-chlorophenyl)-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)Nc1ccccc1Cl
InChIInChI=1S/C24H23ClN6O/c25-20-8-1-2-9-21(20)30-24(32)29-18-7-3-5-16(13-18)17-6-4-12-31(14-17)23-19-10-11-26-22(19)27-15-28-23/h1-3,5,7-11,13,15,17H,4,6,12,14H2,(H,26,27,28)(H2,29,30,32)
InChIKeyGPQSLDCDJUPTQR-UHFFFAOYSA-N
XLogP5.64
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 51000932) is 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-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)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is GPQSLDCDJUPTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O/c25-20-8-1-2-9-21(20)30-24(32)29-18-7-3-5-16(13-18)17-6-4-12-31(14-17)23-19-10-11-26-22(19)27-15-28-23/h1-3,5,7-11,13,15,17H,4,6,12,14H2,(H,26,27,28)(H2,29,30,32).
What are the key properties of 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 446.94 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 51000932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).