AS16

Name: AS16 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₀H₃₃N₇O₄ — CID 135529391

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 AS16

AS16 (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 Name	AS16
PubChem CID	135529391
Molecular Formula	C₃₀H₃₃N₇O₄
Molecular Weight	555.64 g/mol
Exact Mass	555.26
IUPAC Name	N-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1-methylpyrazol-3-yl]-2-(4-phenylmethoxyphenyl)acetamide
SMILES	CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)nc2n(CCC)c1=O
InChI	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)
InChIKey	YJWWRRYUAYGZCB-UHFFFAOYSA-N
XLogP	3.87
TPSA	128.83 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	11
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of AS16?

The IUPAC name of AS16 (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 AS16?

The canonical SMILES for AS16 is CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OCc5ccccc5)cc4)nn3C)nc2n(CCC)c1=O.

What is the InChIKey of AS16?

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 AS16?

AS16 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 AS16 is sourced from PubChem (CID 135529391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 135529391 — identifiers, structure, computed properties (public domain)

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