5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

C29H34ClN5O — CID 10229002

IUPAC5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H33N5O.ClH/c30-28-27-26(21-9-15-25(16-10-21)35-24-7-3-1-4-8-24)19-34(29(27)32-20-31-28)23-13-11-22(12-14-23)33-17-5-2-6-18-33;/h1,3-4,7-10,15-16,19-20,22-23H,2,5-6,11-14,17-18H2,(H2,30,31,32);1H
InChIKeyASHOJSAASWSGPK-UHFFFAOYSA-N
MW504.08 g/mol
LogP6.86
Rot. Bonds5

About 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride

5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 10229002) has the molecular formula C29H34ClN5O and a molecular weight of 504.08 g/mol. Its IUPAC name is 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
PubChem CID10229002
Molecular FormulaC29H34ClN5O
Molecular Weight504.08 g/mol
Exact Mass503.25
IUPAC Name5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
SMILESCl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCCCC2)CC1
InChIInChI=1S/C29H33N5O.ClH/c30-28-27-26(21-9-15-25(16-10-21)35-24-7-3-1-4-8-24)19-34(29(27)32-20-31-28)23-13-11-22(12-14-23)33-17-5-2-6-18-33;/h1,3-4,7-10,15-16,19-20,22-23H,2,5-6,11-14,17-18H2,(H2,30,31,32);1H
InChIKeyASHOJSAASWSGPK-UHFFFAOYSA-N
XLogP6.86
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.08
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride (CID 10229002) is 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is Cl.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(N2CCCCC2)CC1.
What is the InChIKey of 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is ASHOJSAASWSGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O.ClH/c30-28-27-26(21-9-15-25(16-10-21)35-24-7-3-1-4-8-24)19-34(29(27)32-20-31-28)23-13-11-22(12-14-23)33-17-5-2-6-18-33;/h1,3-4,7-10,15-16,19-20,22-23H,2,5-6,11-14,17-18H2,(H2,30,31,32);1H.
What are the key properties of 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride?
5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 504.08 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenoxyphenyl)-7-(4-piperidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 10229002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).