1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

C24H22Cl2N6O — CID 67986337

IUPAC1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H22Cl2N6O/c25-19-7-2-8-20(26)21(19)31-24(33)30-17-6-1-4-15(12-17)16-5-3-11-32(13-16)23-18-9-10-27-22(18)28-14-29-23/h1-2,4,6-10,12,14,16H,3,5,11,13H2,(H,27,28,29)(H2,30,31,33)/t16-/m0/s1
InChIKeyGAGKUUGPUIUMTQ-INIZCTEOSA-N
MW481.39 g/mol
LogP6.29
Rot. Bonds4

About 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea

1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986337) has the molecular formula C24H22Cl2N6O and a molecular weight of 481.39 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986337
Molecular FormulaC24H22Cl2N6O
Molecular Weight481.39 g/mol
Exact Mass480.12
IUPAC Name1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C24H22Cl2N6O/c25-19-7-2-8-20(26)21(19)31-24(33)30-17-6-1-4-15(12-17)16-5-3-11-32(13-16)23-18-9-10-27-22(18)28-14-29-23/h1-2,4,6-10,12,14,16H,3,5,11,13H2,(H,27,28,29)(H2,30,31,33)/t16-/m0/s1
InChIKeyGAGKUUGPUIUMTQ-INIZCTEOSA-N
XLogP6.29
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986337) is 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is GAGKUUGPUIUMTQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22Cl2N6O/c25-19-7-2-8-20(26)21(19)31-24(33)30-17-6-1-4-15(12-17)16-5-3-11-32(13-16)23-18-9-10-27-22(18)28-14-29-23/h1-2,4,6-10,12,14,16H,3,5,11,13H2,(H,27,28,29)(H2,30,31,33)/t16-/m0/s1.
What are the key properties of 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 481.39 g/mol, XLogP of 6.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-[3-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).