[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone

C24H21ClN4O2 — CID 141104891

IUPAC[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESO=C(c1cc2cnc(-c3ccccc3)nc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H21ClN4O2/c25-18-6-8-19(9-7-18)31-20-10-12-29(13-11-20)24(30)21-14-17-15-26-22(28-23(17)27-21)16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,26,27,28)
InChIKeyVWPWEVIRJKFWNA-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.96
Rot. Bonds4

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

[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 141104891) has the molecular formula C24H21ClN4O2 and a molecular weight of 432.91 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
PubChem CID141104891
Molecular FormulaC24H21ClN4O2
Molecular Weight432.91 g/mol
Exact Mass432.14
IUPAC Name[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
SMILESO=C(c1cc2cnc(-c3ccccc3)nc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H21ClN4O2/c25-18-6-8-19(9-7-18)31-20-10-12-29(13-11-20)24(30)21-14-17-15-26-22(28-23(17)27-21)16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,26,27,28)
InChIKeyVWPWEVIRJKFWNA-UHFFFAOYSA-N
XLogP4.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-cyclohexylethyl)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104835
[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104827
[4-(2-chlorophenyl)-4-methoxypiperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104902
(4-methoxy-4-phenylpiperidin-1-yl)-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone
CID 141104898
[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-1,3-thiazol-5-yl)methanone
CID 166338864
[4-(4-chlorophenoxy)piperidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 67170444
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-pyridin-3-yl-1H-pyrazol-5-yl)methanone
CID 166328912
4-phenyl-1-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidine-6-carbonyl)piperidine-4-carbaldehyde
CID 141104840
[4-(4-chlorophenoxy)piperidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 67169320
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 166338859
[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 166338837
[4-(4-chlorophenoxy)piperidin-1-yl]-(1H-indazol-5-yl)methanone
CID 117073747

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone (CID 141104891) is [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is O=C(c1cc2cnc(-c3ccccc3)nc2[nH]1)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is VWPWEVIRJKFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN4O2/c25-18-6-8-19(9-7-18)31-20-10-12-29(13-11-20)24(30)21-14-17-15-26-22(28-23(17)27-21)16-4-2-1-3-5-16/h1-9,14-15,20H,10-13H2,(H,26,27,28).
What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone?
[4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 432.91 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)piperidin-1-yl]-(2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 141104891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).