N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide

C30H33N7O4 — CID 135529391

IUPACN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C30H33N7O4/c1-4-15-36-28-26(29(39)37(16-5-2)30(36)40)32-27(33-28)23-18-24(34-35(23)3)31-25(38)17-20-11-13-22(14-12-20)41-19-21-9-7-6-8-10-21/h6-14,18H,4-5,15-17,19H2,1-3H3,(H,32,33)(H,31,34,38)
InChIKeyYJWWRRYUAYGZCB-UHFFFAOYSA-N
MW555.64 g/mol
LogP3.87
Rot. Bonds11

About N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide

N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide (PubChem CID 135529391) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide
PubChem CID135529391
Molecular FormulaC30H33N7O4
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC NameN-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C30H33N7O4/c1-4-15-36-28-26(29(39)37(16-5-2)30(36)40)32-27(33-28)23-18-24(34-35(23)3)31-25(38)17-20-11-13-22(14-12-20)41-19-21-9-7-6-8-10-21/h6-14,18H,4-5,15-17,19H2,1-3H3,(H,32,33)(H,31,34,38)
InChIKeyYJWWRRYUAYGZCB-UHFFFAOYSA-N
XLogP3.87
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The IUPAC name of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide (CID 135529391) is N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide.
What is the SMILES notation for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The canonical SMILES for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide?
The InChIKey is YJWWRRYUAYGZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4/c1-4-15-36-28-26(29(39)37(16-5-2)30(36)40)32-27(33-28)23-18-24(34-35(23)3)31-25(38)17-20-11-13-22(14-12-20)41-19-21-9-7-6-8-10-21/h6-14,18H,4-5,15-17,19H2,1-3H3,(H,32,33)(H,31,34,38).
What are the key properties of N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide?
N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide has a molecular weight of 555.64 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide is sourced from PubChem (CID 135529391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).