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

C24H27N7O3 — CID 163215425

IUPAC2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cc1
InChIInChI=1S/C24H27N7O3/c1-16-3-8-19(34-16)21-22-23(28-24(25)27-21)31(20(32)15-26-22)14-11-29-9-12-30(13-10-29)17-4-6-18(33-2)7-5-17/h3-8,15H,9-14H2,1-2H3,(H2,25,27,28)
InChIKeyCPRYSHYEBNFCPG-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.17
Rot. Bonds6

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

2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (PubChem CID 163215425) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.

Molecular Properties

Compound Name2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
PubChem CID163215425
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
SMILESCOc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cc1
InChIInChI=1S/C24H27N7O3/c1-16-3-8-19(34-16)21-22-23(28-24(25)27-21)31(20(32)15-26-22)14-11-29-9-12-30(13-10-29)17-4-6-18(33-2)7-5-17/h3-8,15H,9-14H2,1-2H3,(H2,25,27,28)
InChIKeyCPRYSHYEBNFCPG-UHFFFAOYSA-N
XLogP2.17
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.17
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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Related Compounds

Pyrimidine-4-carboxamide, 109
CID 11324754
Pyrimidine-4-carboxamide, 27
CID 44520941
4-Pyrimidinecarboxamide,6-(5-methyl-2-furanyl)-n-(2-pyridinylmethyl)-
CID 44520975
4-Pyrimidinecarboxamide,2-amino-6-(5-methyl-2-furanyl)-n-[(6-methyl-2-pyridinyl)methyl]-
CID 44520976
Pyrimidine-4-carboxamide, 102
CID 11404060
Pyrimidine-4-carboxamide, 110
CID 11416448
2-Amino-N-(6-amino-2-pyridylmethyl)-6-(2-furyl)pyrimidine-4-carboxamide
CID 11289861
2-amino-6-(furan-2-yl)-N-((6-(methoxymethyl)pyridin-2-yl)methyl)pyrimidine-4-carboxamide
CID 11739282
N-[6-(2-Furanyl)-5-(4-pyrimidinyl)-2-pyrazinyl]cyclopropanecarboxamide
CID 16070220
3-[2-[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
CID 72202398
3-[2-(2-anilino-5-methylpyrimidin-4-yl)-6,7-dihydro-4H-furo[3,2-c]pyridin-5-yl]-3-oxopropanenitrile
CID 72202548
2-amino-8-[2-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one
CID 163215428

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The IUPAC name of 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one (CID 163215425) is 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one.
What is the SMILES notation for 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The canonical SMILES for 2-amino-8-[2-[4-(4-methoxyphenyl)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)cc1.
What is the InChIKey of 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
The InChIKey is CPRYSHYEBNFCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-16-3-8-19(34-16)21-22-23(28-24(25)27-21)31(20(32)15-26-22)14-11-29-9-12-30(13-10-29)17-4-6-18(33-2)7-5-17/h3-8,15H,9-14H2,1-2H3,(H2,25,27,28).
What are the key properties of 2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one?
2-amino-8-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one has a molecular weight of 461.53 g/mol, XLogP of 2.17, 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-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-(5-methylfuran-2-yl)pteridin-7-one is sourced from PubChem (CID 163215425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).