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

C27H29N7O3 — CID 11488905

IUPAC1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)CCc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C27H29N7O3/c1-36-21-10-9-19(16-22(21)37-2)20-17-29-25-24(30-20)26(32-27(28)31-25)34-14-12-33(13-15-34)23(35)11-8-18-6-4-3-5-7-18/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H2,28,29,31,32)
InChIKeyUBTAWXARMVVPGC-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.97
Rot. Bonds7

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

1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 11488905) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID11488905
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)CCc5ccccc5)CC4)c3n2)cc1OC
InChIInChI=1S/C27H29N7O3/c1-36-21-10-9-19(16-22(21)37-2)20-17-29-25-24(30-20)26(32-27(28)31-25)34-14-12-33(13-15-34)23(35)11-8-18-6-4-3-5-7-18/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H2,28,29,31,32)
InChIKeyUBTAWXARMVVPGC-UHFFFAOYSA-N
XLogP2.97
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one (CID 11488905) is 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is COc1ccc(-c2cnc3nc(N)nc(N4CCN(C(=O)CCc5ccccc5)CC4)c3n2)cc1OC.
What is the InChIKey of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is UBTAWXARMVVPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-36-21-10-9-19(16-22(21)37-2)20-17-29-25-24(30-20)26(32-27(28)31-25)34-14-12-33(13-15-34)23(35)11-8-18-6-4-3-5-7-18/h3-7,9-10,16-17H,8,11-15H2,1-2H3,(H2,28,29,31,32).
What are the key properties of 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 499.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(3,4-dimethoxyphenyl)pteridin-4-yl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 11488905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).