2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

C23H26N8O3 — CID 163215465

IUPAC2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cn1
InChIInChI=1S/C23H26N8O3/c1-15-3-5-17(34-15)20-21-22(28-23(24)27-20)31(19(32)14-26-21)12-9-29-7-10-30(11-8-29)16-4-6-18(33-2)25-13-16/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27,28)
InChIKeyOYVGMZHSCNUIMN-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.56
Rot. Bonds6

About 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one

2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215465) has the molecular formula C23H26N8O3 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
PubChem CID163215465
Molecular FormulaC23H26N8O3
Molecular Weight462.51 g/mol
Exact Mass462.21
IUPAC Name2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cn1
InChIInChI=1S/C23H26N8O3/c1-15-3-5-17(34-15)20-21-22(28-23(24)27-20)31(19(32)14-26-21)12-9-29-7-10-30(11-8-29)16-4-6-18(33-2)25-13-16/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27,28)
InChIKeyOYVGMZHSCNUIMN-UHFFFAOYSA-N
XLogP1.56
TPSA128.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The IUPAC name of 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215465) is 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.
What is the SMILES notation for 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The canonical SMILES for 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cn1.
What is the InChIKey of 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The InChIKey is OYVGMZHSCNUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O3/c1-15-3-5-17(34-15)20-21-22(28-23(24)27-20)31(19(32)14-26-21)12-9-29-7-10-30(11-8-29)16-4-6-18(33-2)25-13-16/h3-6,13-14H,7-12H2,1-2H3,(H2,24,27,28).
What are the key properties of 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 462.51 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).