2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

C25H28FN7O3 — CID 163215434

IUPAC2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C25H28FN7O3/c1-15-14-32(19-6-5-17(35-3)12-18(19)26)9-8-31(15)10-11-33-21(34)13-28-23-22(20-7-4-16(2)36-20)29-25(27)30-24(23)33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,27,29,30)/t15-/m0/s1
InChIKeyQLDKSNSJQOSBLD-HNNXBMFYSA-N
MW493.54 g/mol
LogP2.70
Rot. Bonds6

About 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215434) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
PubChem CID163215434
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)c(F)c1
InChIInChI=1S/C25H28FN7O3/c1-15-14-32(19-6-5-17(35-3)12-18(19)26)9-8-31(15)10-11-33-21(34)13-28-23-22(20-7-4-16(2)36-20)29-25(27)30-24(23)33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,27,29,30)/t15-/m0/s1
InChIKeyQLDKSNSJQOSBLD-HNNXBMFYSA-N
XLogP2.70
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The IUPAC name of 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215434) is 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.
What is the SMILES notation for 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The canonical SMILES for 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)[C@@H](C)C2)c(F)c1.
What is the InChIKey of 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The InChIKey is QLDKSNSJQOSBLD-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-15-14-32(19-6-5-17(35-3)12-18(19)26)9-8-31(15)10-11-33-21(34)13-28-23-22(20-7-4-16(2)36-20)29-25(27)30-24(23)33/h4-7,12-13,15H,8-11,14H2,1-3H3,(H2,27,29,30)/t15-/m0/s1.
What are the key properties of 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 493.54 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[(2S)-4-(2-fluoro-4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).