1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile

C24H23Cl3N8O2 — CID 161251740

IUPAC1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile
SMILESClc1nc(Cl)c2occc2n1.N#CC1CCN(c2nc(Cl)nc3ccoc23)CC1.N#CC1CCNCC1
InChIInChI=1S/C12H11ClN4O.C6H2Cl2N2O.C6H10N2/c13-12-15-9-3-6-18-10(9)11(16-12)17-4-1-8(7-14)2-5-17;7-5-4-3(1-2-11-4)9-6(8)10-5;7-5-6-1-3-8-4-2-6/h3,6,8H,1-2,4-5H2;1-2H;6,8H,1-4H2
InChIKeyVBJAYQMDEXDSTE-UHFFFAOYSA-N
MW561.86 g/mol
LogP5.66
Rot. Bonds1

About 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile

1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile (PubChem CID 161251740) has the molecular formula C24H23Cl3N8O2 and a molecular weight of 561.86 g/mol. Its IUPAC name is 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile
PubChem CID161251740
Molecular FormulaC24H23Cl3N8O2
Molecular Weight561.86 g/mol
Exact Mass560.10
IUPAC Name1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile
SMILESClc1nc(Cl)c2occc2n1.N#CC1CCN(c2nc(Cl)nc3ccoc23)CC1.N#CC1CCNCC1
InChIInChI=1S/C12H11ClN4O.C6H2Cl2N2O.C6H10N2/c13-12-15-9-3-6-18-10(9)11(16-12)17-4-1-8(7-14)2-5-17;7-5-4-3(1-2-11-4)9-6(8)10-5;7-5-6-1-3-8-4-2-6/h3,6,8H,1-2,4-5H2;1-2H;6,8H,1-4H2
InChIKeyVBJAYQMDEXDSTE-UHFFFAOYSA-N
XLogP5.66
TPSA140.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-methylcarbamic acid
CID 87561204
1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-4-(2-hydroxyethyl)piperidine-4-carbonitrile
CID 87574014
2-chloro-4-morpholin-4-yl-6-pyrrolidin-3-ylfuro[3,2-d]pyrimidine
CID 166164483
2-chloro-N-cyclobutylfuro[3,2-d]pyrimidin-4-amine
CID 87562610
1-(3,5-dichloro-4-pyridinyl)piperidine-4-carbonitrile
CID 45275464
1-(3-chloro-4-methylphenyl)piperidine-4-carbonitrile
CID 117003345
2-chloro-4-(6-methoxy-2H-quinoxalin-1-yl)furo[3,2-d]pyrimidine
CID 171473119
piperidine-4-carbonitrile;toluene
CID 174346511
1-[3-chloro-6-(3-methoxypropyl)-5-methylpyrazin-2-yl]piperidine-4-carbonitrile
CID 170001062
1-[2-(3,4-dichlorophenoxy)ethyl]piperidine-4-carbonitrile
CID 39420280
1-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 67357061
1-(2-phenylquinolin-4-yl)piperidine-4-carbonitrile
CID 10686671

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile?
The IUPAC name of 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile (CID 161251740) is 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile.
What is the SMILES notation for 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile?
The canonical SMILES for 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile is Clc1nc(Cl)c2occc2n1.N#CC1CCN(c2nc(Cl)nc3ccoc23)CC1.N#CC1CCNCC1.
What is the InChIKey of 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile?
The InChIKey is VBJAYQMDEXDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O.C6H2Cl2N2O.C6H10N2/c13-12-15-9-3-6-18-10(9)11(16-12)17-4-1-8(7-14)2-5-17;7-5-4-3(1-2-11-4)9-6(8)10-5;7-5-6-1-3-8-4-2-6/h3,6,8H,1-2,4-5H2;1-2H;6,8H,1-4H2.
What are the key properties of 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile?
1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile has a molecular weight of 561.86 g/mol, XLogP of 5.66, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonitrile;2,4-dichlorofuro[3,2-d]pyrimidine;piperidine-4-carbonitrile is sourced from PubChem (CID 161251740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).