[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone

C30H35N7O4 — CID 11432916

IUPAC[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3nc(N)nc4ncc(-c5ccc(OC)c(OC)c5)nc34)CC2)cc1
InChIInChI=1S/C30H35N7O4/c1-4-5-6-17-41-22-10-7-20(8-11-22)29(38)37-15-13-36(14-16-37)28-26-27(34-30(31)35-28)32-19-23(33-26)21-9-12-24(39-2)25(18-21)40-3/h7-12,18-19H,4-6,13-17H2,1-3H3,(H2,31,32,34,35)
InChIKeyJOGFIRRLGKLBGQ-UHFFFAOYSA-N
MW557.66 g/mol
LogP4.22
Rot. Bonds10

About [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone

[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (PubChem CID 11432916) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
PubChem CID11432916
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
SMILESCCCCCOc1ccc(C(=O)N2CCN(c3nc(N)nc4ncc(-c5ccc(OC)c(OC)c5)nc34)CC2)cc1
InChIInChI=1S/C30H35N7O4/c1-4-5-6-17-41-22-10-7-20(8-11-22)29(38)37-15-13-36(14-16-37)28-26-27(34-30(31)35-28)32-19-23(33-26)21-9-12-24(39-2)25(18-21)40-3/h7-12,18-19H,4-6,13-17H2,1-3H3,(H2,31,32,34,35)
InChIKeyJOGFIRRLGKLBGQ-UHFFFAOYSA-N
XLogP4.22
TPSA128.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The IUPAC name of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone (CID 11432916) is [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone.
What is the SMILES notation for [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The canonical SMILES for [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is CCCCCOc1ccc(C(=O)N2CCN(c3nc(N)nc4ncc(-c5ccc(OC)c(OC)c5)nc34)CC2)cc1.
What is the InChIKey of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
The InChIKey is JOGFIRRLGKLBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-4-5-6-17-41-22-10-7-20(8-11-22)29(38)37-15-13-36(14-16-37)28-26-27(34-30(31)35-28)32-19-23(33-26)21-9-12-24(39-2)25(18-21)40-3/h7-12,18-19H,4-6,13-17H2,1-3H3,(H2,31,32,34,35).
What are the key properties of [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone?
[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone has a molecular weight of 557.66 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone is sourced from PubChem (CID 11432916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).