1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

C26H35N7O2 — CID 56959209

IUPAC1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN(C)C)CC4)c4occc4n3)cc2)CC1
InChIInChI=1S/C26H35N7O2/c1-19(34)31-13-15-32(16-14-31)22-6-4-21(5-7-22)27-26-28-23-10-17-35-24(23)25(29-26)33-11-8-20(9-12-33)18-30(2)3/h4-7,10,17,20H,8-9,11-16,18H2,1-3H3,(H,27,28,29)
InChIKeyMFEDBLTZTXXCCW-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 56959209) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID56959209
Molecular FormulaC26H35N7O2
Molecular Weight477.61 g/mol
Exact Mass477.29
IUPAC Name1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN(C)C)CC4)c4occc4n3)cc2)CC1
InChIInChI=1S/C26H35N7O2/c1-19(34)31-13-15-32(16-14-31)22-6-4-21(5-7-22)27-26-28-23-10-17-35-24(23)25(29-26)33-11-8-20(9-12-33)18-30(2)3/h4-7,10,17,20H,8-9,11-16,18H2,1-3H3,(H,27,28,29)
InChIKeyMFEDBLTZTXXCCW-UHFFFAOYSA-N
XLogP3.41
TPSA80.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

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-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 68753385
methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
CID 68752411
1-[4-[4-[[4-(1H-imidazol-2-ylmethylamino)furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68756164
[1-[2-[(2-oxo-1H-quinolin-7-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 68753237
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-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
7-[[4-[4-(aminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 67129984
trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 95981037
6-[[4-[4-(4-fluorobutyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 158807476
tert-butyl N-[1-[2-(4-sulfamoylanilino)furo[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 149433786
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 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) is 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CN(C)C)CC4)c4occc4n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MFEDBLTZTXXCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-19(34)31-13-15-32(16-14-31)22-6-4-21(5-7-22)27-26-28-23-10-17-35-24(23)25(29-26)33-11-8-20(9-12-33)18-30(2)3/h4-7,10,17,20H,8-9,11-16,18H2,1-3H3,(H,27,28,29).
What are the key properties of 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 477.61 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[4-[(dimethylamino)methyl]piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56959209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).