2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

C25H29N7O3 — CID 163215467

IUPAC2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCC(N(C)CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C2)cc1
InChIInChI=1S/C25H29N7O3/c1-16-4-9-20(35-16)22-23-24(29-25(26)28-22)32(21(33)14-27-23)13-12-30(2)18-10-11-31(15-18)17-5-7-19(34-3)8-6-17/h4-9,14,18H,10-13,15H2,1-3H3,(H2,26,28,29)
InChIKeyQCGDCFVVNKBMQC-UHFFFAOYSA-N
MW475.55 g/mol
LogP2.56
Rot. Bonds7

About 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215467) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
PubChem CID163215467
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCC(N(C)CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C2)cc1
InChIInChI=1S/C25H29N7O3/c1-16-4-9-20(35-16)22-23-24(29-25(26)28-22)32(21(33)14-27-23)13-12-30(2)18-10-11-31(15-18)17-5-7-19(34-3)8-6-17/h4-9,14,18H,10-13,15H2,1-3H3,(H2,26,28,29)
InChIKeyQCGDCFVVNKBMQC-UHFFFAOYSA-N
XLogP2.56
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.56
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-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The IUPAC name of 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215467) is 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.
What is the SMILES notation for 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The canonical SMILES for 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is COc1ccc(N2CCC(N(C)CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)C2)cc1.
What is the InChIKey of 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The InChIKey is QCGDCFVVNKBMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-16-4-9-20(35-16)22-23-24(29-25(26)28-22)32(21(33)14-27-23)13-12-30(2)18-10-11-31(15-18)17-5-7-19(34-3)8-6-17/h4-9,14,18H,10-13,15H2,1-3H3,(H2,26,28,29).
What are the key properties of 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 475.55 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]-methylamino]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).