tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane

C69H85Cl4IN12O10 — CID 157232154

IUPACtert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane
SMILESC.C.C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccc(I)cc2)nc2ccnn12.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4Cl)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1
InChIInChI=1S/C33H36Cl2N6O5.C24H21Cl2IN4O2.C9H16N2O3.3CH4/c1-32(2,3)45-30(43)38-15-16-39(29(42)20-38)24-11-8-21(9-12-24)26-18-28(41-27(37-26)13-14-36-41)40(31(44)46-33(4,5)6)19-22-7-10-23(34)17-25(22)35;1-24(2,3)33-23(32)30(14-16-4-7-17(25)12-19(16)26)22-13-20(15-5-8-18(27)9-6-15)29-21-10-11-28-31(21)22;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;;;/h7-14,17-18H,15-16,19-20H2,1-6H3;4-13H,14H2,1-3H3;4-6H2,1-3H3,(H,10,12);3*1H4
InChIKeyAUFMZWPQWCBKLC-UHFFFAOYSA-N
MW1511.23 g/mol
LogP16.74
Rot. Bonds9

About tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane

tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane (PubChem CID 157232154) has the molecular formula C69H85Cl4IN12O10 and a molecular weight of 1511.23 g/mol. Its IUPAC name is tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane
PubChem CID157232154
Molecular FormulaC69H85Cl4IN12O10
Molecular Weight1511.23 g/mol
Exact Mass1508.43
IUPAC Nametert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane
SMILESC.C.C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccc(I)cc2)nc2ccnn12.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4Cl)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1
InChIInChI=1S/C33H36Cl2N6O5.C24H21Cl2IN4O2.C9H16N2O3.3CH4/c1-32(2,3)45-30(43)38-15-16-39(29(42)20-38)24-11-8-21(9-12-24)26-18-28(41-27(37-26)13-14-36-41)40(31(44)46-33(4,5)6)19-22-7-10-23(34)17-25(22)35;1-24(2,3)33-23(32)30(14-16-4-7-17(25)12-19(16)26)22-13-20(15-5-8-18(27)9-6-15)29-21-10-11-28-31(21)22;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;;;/h7-14,17-18H,15-16,19-20H2,1-6H3;4-13H,14H2,1-3H3;4-6H2,1-3H3,(H,10,12);3*1H4
InChIKeyAUFMZWPQWCBKLC-UHFFFAOYSA-N
XLogP16.74
TPSA227.95 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.23
LogP ≤ 516.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane with MolForge

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Related Compounds

tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57782001
tert-butyl N-[(4-chloro-2-fluorophenyl)methyl]-N-[5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 76603963
[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperazin-1-yl]-piperidin-2-ylmethanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone;tris(2,2,2-trifluoroacetic acid)
CID 157969447
tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-[4-[2-(diethylamino)ethyl-methylamino]phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57781920
Tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate
CID 57781981
tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-[2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 57781983
1-[4-[7-[(2,4-Dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-4-ethylpiperazin-2-one
CID 57782015
1-[4-[7-[(2,4-Dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]piperazin-2-one
CID 57782031
tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethyl]carbamate;2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethylcarbamic acid
CID 70165030
tert-butyl N-[2-[4-[(3-amino-2-pyridinyl)amino]phenyl]ethylcarbamoyloxy]-N-[2-[4-[2-[2-chloro-4-(3-methylpyrazol-1-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]phenyl]ethyl]carbamate
CID 88186651
N-[2-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]anilino]-2-oxoethyl]propanamide
CID 143477436
2-chloro-1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone;1-[4-[7-[(2,4-dichlorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]-2-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 157074285

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane?
The IUPAC name of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane (CID 157232154) is tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane?
The canonical SMILES for tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane is C.C.C.CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1Cl)c1cc(-c2ccc(I)cc2)nc2ccnn12.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(N(Cc4ccc(Cl)cc4Cl)C(=O)OC(C)(C)C)n4nccc4n3)cc2)C(=O)C1.CC(C)(C)OC(=O)N1CCNC(=O)C1.
What is the InChIKey of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane?
The InChIKey is AUFMZWPQWCBKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36Cl2N6O5.C24H21Cl2IN4O2.C9H16N2O3.3CH4/c1-32(2,3)45-30(43)38-15-16-39(29(42)20-38)24-11-8-21(9-12-24)26-18-28(41-27(37-26)13-14-36-41)40(31(44)46-33(4,5)6)19-22-7-10-23(34)17-25(22)35;1-24(2,3)33-23(32)30(14-16-4-7-17(25)12-19(16)26)22-13-20(15-5-8-18(27)9-6-15)29-21-10-11-28-31(21)22;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;;;/h7-14,17-18H,15-16,19-20H2,1-6H3;4-13H,14H2,1-3H3;4-6H2,1-3H3,(H,10,12);3*1H4.
What are the key properties of tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane?
tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane has a molecular weight of 1511.23 g/mol, XLogP of 16.74, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-dichlorophenyl)methyl]-N-[5-(4-iodophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl 4-[4-[7-[(2,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;methane is sourced from PubChem (CID 157232154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).