2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine

C31H41N7O — CID 44815174

IUPAC2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine
SMILESCCOc1cc(C)c(Nc2nc(N3CCC(Cc4ccncc4)C(C)(C)C3)nc3ncn(C)c23)cc1C(C)C
InChIInChI=1S/C31H41N7O/c1-8-39-26-15-21(4)25(17-24(26)20(2)3)34-29-27-28(33-19-37(27)7)35-30(36-29)38-14-11-23(31(5,6)18-38)16-22-9-12-32-13-10-22/h9-10,12-13,15,17,19-20,23H,8,11,14,16,18H2,1-7H3,(H,34,35,36)
InChIKeyDDVZNXUNLQFLRC-UHFFFAOYSA-N
MW527.72 g/mol
LogP6.43
Rot. Bonds8

About 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine

2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine (PubChem CID 44815174) has the molecular formula C31H41N7O and a molecular weight of 527.72 g/mol. Its IUPAC name is 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine.

Molecular Properties

Compound Name2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine
PubChem CID44815174
Molecular FormulaC31H41N7O
Molecular Weight527.72 g/mol
Exact Mass527.34
IUPAC Name2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine
SMILESCCOc1cc(C)c(Nc2nc(N3CCC(Cc4ccncc4)C(C)(C)C3)nc3ncn(C)c23)cc1C(C)C
InChIInChI=1S/C31H41N7O/c1-8-39-26-15-21(4)25(17-24(26)20(2)3)34-29-27-28(33-19-37(27)7)35-30(36-29)38-14-11-23(31(5,6)18-38)16-22-9-12-32-13-10-22/h9-10,12-13,15,17,19-20,23H,8,11,14,16,18H2,1-7H3,(H,34,35,36)
InChIKeyDDVZNXUNLQFLRC-UHFFFAOYSA-N
XLogP6.43
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.72
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine?
The IUPAC name of 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine (CID 44815174) is 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine.
What is the SMILES notation for 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine?
The canonical SMILES for 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine is CCOc1cc(C)c(Nc2nc(N3CCC(Cc4ccncc4)C(C)(C)C3)nc3ncn(C)c23)cc1C(C)C.
What is the InChIKey of 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine?
The InChIKey is DDVZNXUNLQFLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O/c1-8-39-26-15-21(4)25(17-24(26)20(2)3)34-29-27-28(33-19-37(27)7)35-30(36-29)38-14-11-23(31(5,6)18-38)16-22-9-12-32-13-10-22/h9-10,12-13,15,17,19-20,23H,8,11,14,16,18H2,1-7H3,(H,34,35,36).
What are the key properties of 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine?
2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine has a molecular weight of 527.72 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-4-(pyridin-4-ylmethyl)piperidin-1-yl]-N-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-7-methylpurin-6-amine is sourced from PubChem (CID 44815174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).