1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C22H24N8O2 — CID 68756164

IUPAC1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NCc4ncc[nH]4)c4occc4n3)cc2)CC1
InChIInChI=1S/C22H24N8O2/c1-15(31)29-9-11-30(12-10-29)17-4-2-16(3-5-17)26-22-27-18-6-13-32-20(18)21(28-22)25-14-19-23-7-8-24-19/h2-8,13H,9-12,14H2,1H3,(H,23,24)(H2,25,26,27,28)
InChIKeyCKQKFCPQBYNCQY-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.97
Rot. Bonds6

About 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 68756164) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID68756164
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(NCc4ncc[nH]4)c4occc4n3)cc2)CC1
InChIInChI=1S/C22H24N8O2/c1-15(31)29-9-11-30(12-10-29)17-4-2-16(3-5-17)26-22-27-18-6-13-32-20(18)21(28-22)25-14-19-23-7-8-24-19/h2-8,13H,9-12,14H2,1H3,(H,23,24)(H2,25,26,27,28)
InChIKeyCKQKFCPQBYNCQY-UHFFFAOYSA-N
XLogP2.97
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 56959209
2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
CID 68754004
1-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167661021
1-[4-[4-[[4-(2,4-dimethyl-1H-pyrrol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 24762610
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
1-[4-[4-[[5-(1,3-oxazol-2-yl)-1H-pyrazolo[4,5-d]pyrimidin-7-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70981917
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
1-[4-[4-[[4-(7-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 11597077
1-[4-[4-[(5-amino-1-isoquinolin-1-yl-1,2,4-triazol-3-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 24987674
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-oxobutylamino)pyrimidine-5-carboxamide
CID 143902035

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 68756164) is 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(NCc4ncc[nH]4)c4occc4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is CKQKFCPQBYNCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-15(31)29-9-11-30(12-10-29)17-4-2-16(3-5-17)26-22-27-18-6-13-32-20(18)21(28-22)25-14-19-23-7-8-24-19/h2-8,13H,9-12,14H2,1H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 432.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68756164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).