2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate

C26H33N7O4 — CID 68754004

IUPAC2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CCOC(N)=O)CC4)c4occc4n3)cc2)CC1
InChIInChI=1S/C26H33N7O4/c1-18(34)31-12-14-32(15-13-31)21-4-2-20(3-5-21)28-26-29-22-9-17-36-23(22)24(30-26)33-10-6-19(7-11-33)8-16-37-25(27)35/h2-5,9,17,19H,6-8,10-16H2,1H3,(H2,27,35)(H,28,29,30)
InChIKeyCPHJEQHVZYHATC-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.34
Rot. Bonds7

About 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate

2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate (PubChem CID 68754004) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
PubChem CID68754004
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate
SMILESCC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CCOC(N)=O)CC4)c4occc4n3)cc2)CC1
InChIInChI=1S/C26H33N7O4/c1-18(34)31-12-14-32(15-13-31)21-4-2-20(3-5-21)28-26-29-22-9-17-36-23(22)24(30-26)33-10-6-19(7-11-33)8-16-37-25(27)35/h2-5,9,17,19H,6-8,10-16H2,1H3,(H2,27,35)(H,28,29,30)
InChIKeyCPHJEQHVZYHATC-UHFFFAOYSA-N
XLogP3.34
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
[1-[2-[4-[acetyl(methyl)amino]anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methylcarbamic acid
CID 68753385
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
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
7-[[4-[4-(aminomethyl)piperidin-1-yl]furo[3,2-d]pyrimidin-2-yl]amino]-4-methyl-1H-quinolin-2-one
CID 67129984
methyl-[[1-[2-[(1-methylindazol-5-yl)amino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
CID 68752411
tert-butyl N-[1-[2-(4-sulfamoylanilino)furo[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 149433786
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
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate?
The IUPAC name of 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate (CID 68754004) is 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate.
What is the SMILES notation for 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate?
The canonical SMILES for 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate is CC(=O)N1CCN(c2ccc(Nc3nc(N4CCC(CCOC(N)=O)CC4)c4occc4n3)cc2)CC1.
What is the InChIKey of 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate?
The InChIKey is CPHJEQHVZYHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-18(34)31-12-14-32(15-13-31)21-4-2-20(3-5-21)28-26-29-22-9-17-36-23(22)24(30-26)33-10-6-19(7-11-33)8-16-37-25(27)35/h2-5,9,17,19H,6-8,10-16H2,1H3,(H2,27,35)(H,28,29,30).
What are the key properties of 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate?
2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate has a molecular weight of 507.60 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-(4-acetylpiperazin-1-yl)anilino]furo[3,2-d]pyrimidin-4-yl]piperidin-4-yl]ethyl carbamate is sourced from PubChem (CID 68754004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).