4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one

C32H41N9O4 — CID 168920796

IUPAC4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one
SMILESCCn1c(N2CCN(C)C(=O)C2)nc2c(N3CCC(OC4CCCCO4)CC3)nc(-n3cc(-c4ccccc4)c(OC)n3)nc21
InChIInChI=1S/C32H41N9O4/c1-4-40-29-27(33-32(40)39-18-17-37(2)25(42)21-39)28(38-15-13-23(14-16-38)45-26-12-8-9-19-44-26)34-31(35-29)41-20-24(30(36-41)43-3)22-10-6-5-7-11-22/h5-7,10-11,20,23,26H,4,8-9,12-19,21H2,1-3H3
InChIKeyCZZLJNXXVGZOQL-UHFFFAOYSA-N
MW615.74 g/mol
LogP3.50
Rot. Bonds8

About 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one

4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one (PubChem CID 168920796) has the molecular formula C32H41N9O4 and a molecular weight of 615.74 g/mol. Its IUPAC name is 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one
PubChem CID168920796
Molecular FormulaC32H41N9O4
Molecular Weight615.74 g/mol
Exact Mass615.33
IUPAC Name4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one
SMILESCCn1c(N2CCN(C)C(=O)C2)nc2c(N3CCC(OC4CCCCO4)CC3)nc(-n3cc(-c4ccccc4)c(OC)n3)nc21
InChIInChI=1S/C32H41N9O4/c1-4-40-29-27(33-32(40)39-18-17-37(2)25(42)21-39)28(38-15-13-23(14-16-38)45-26-12-8-9-19-44-26)34-31(35-29)41-20-24(30(36-41)43-3)22-10-6-5-7-11-22/h5-7,10-11,20,23,26H,4,8-9,12-19,21H2,1-3H3
InChIKeyCZZLJNXXVGZOQL-UHFFFAOYSA-N
XLogP3.50
TPSA115.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one (CID 168920796) is 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one is CCn1c(N2CCN(C)C(=O)C2)nc2c(N3CCC(OC4CCCCO4)CC3)nc(-n3cc(-c4ccccc4)c(OC)n3)nc21.
What is the InChIKey of 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one?
The InChIKey is CZZLJNXXVGZOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O4/c1-4-40-29-27(33-32(40)39-18-17-37(2)25(42)21-39)28(38-15-13-23(14-16-38)45-26-12-8-9-19-44-26)34-31(35-29)41-20-24(30(36-41)43-3)22-10-6-5-7-11-22/h5-7,10-11,20,23,26H,4,8-9,12-19,21H2,1-3H3.
What are the key properties of 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one?
4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one has a molecular weight of 615.74 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-ethyl-2-(3-methoxy-4-phenylpyrazol-1-yl)-6-[4-(oxan-2-yloxy)piperidin-1-yl]purin-8-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 168920796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).