5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine

C29H33N5O — CID 10073297

IUPAC5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(N2CCCC2)CC1
InChIInChI=1S/C29H33N5O/c30-28-27-26(22-9-6-10-25(17-22)35-19-21-7-2-1-3-8-21)18-34(29(27)32-20-31-28)24-13-11-23(12-14-24)33-15-4-5-16-33/h1-3,6-10,17-18,20,23-24H,4-5,11-16,19H2,(H2,30,31,32)
InChIKeyZHTVWJDQZBBZHV-UHFFFAOYSA-N
MW467.62 g/mol
LogP5.84
Rot. Bonds6

About 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine

5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 10073297) has the molecular formula C29H33N5O and a molecular weight of 467.62 g/mol. Its IUPAC name is 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID10073297
Molecular FormulaC29H33N5O
Molecular Weight467.62 g/mol
Exact Mass467.27
IUPAC Name5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(N2CCCC2)CC1
InChIInChI=1S/C29H33N5O/c30-28-27-26(22-9-6-10-25(17-22)35-19-21-7-2-1-3-8-21)18-34(29(27)32-20-31-28)24-13-11-23(12-14-24)33-15-4-5-16-33/h1-3,6-10,17-18,20,23-24H,4-5,11-16,19H2,(H2,30,31,32)
InChIKeyZHTVWJDQZBBZHV-UHFFFAOYSA-N
XLogP5.84
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 10073297) is 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(N2CCCC2)CC1.
What is the InChIKey of 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZHTVWJDQZBBZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O/c30-28-27-26(22-9-6-10-25(17-22)35-19-21-7-2-1-3-8-21)18-34(29(27)32-20-31-28)24-13-11-23(12-14-24)33-15-4-5-16-33/h1-3,6-10,17-18,20,23-24H,4-5,11-16,19H2,(H2,30,31,32).
What are the key properties of 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine?
5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 467.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylmethoxyphenyl)-7-(4-pyrrolidin-1-ylcyclohexyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 10073297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).