benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate

C55H59Cl3N12O6 — CID 159200293

IUPACbenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2nc(Cl)ncc2Cl)c2ccccc21.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C25H25ClN6O2.C16H14Cl2N4O2.C14H20N2O2/c26-20-14-27-24(30-23(20)22-19-11-4-5-12-21(19)31-32-22)28-17-9-6-10-18(13-17)29-25(33)34-15-16-7-2-1-3-8-16;1-16(2,3)24-15(23)22-11-7-5-4-6-9(11)12(21-22)13-10(17)8-19-14(18)20-13;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h1-5,7-8,11-12,14,17-18H,6,9-10,13,15H2,(H,29,33)(H,31,32)(H,27,28,30);4-8H,1-3H3;1-3,5-6,12-13H,4,7-10,15H2,(H,16,17)/t17-,18+;;12-,13+/m1.1/s1
InChIKeyKPESKHDRBNXCMI-OXRULAPESA-N
MW1090.51 g/mol
LogP12.09
Rot. Bonds10

About benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate

benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate (PubChem CID 159200293) has the molecular formula C55H59Cl3N12O6 and a molecular weight of 1090.51 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate
PubChem CID159200293
Molecular FormulaC55H59Cl3N12O6
Molecular Weight1090.51 g/mol
Exact Mass1088.37
IUPAC Namebenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(-c2nc(Cl)ncc2Cl)c2ccccc21.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1)OCc1ccccc1
InChIInChI=1S/C25H25ClN6O2.C16H14Cl2N4O2.C14H20N2O2/c26-20-14-27-24(30-23(20)22-19-11-4-5-12-21(19)31-32-22)28-17-9-6-10-18(13-17)29-25(33)34-15-16-7-2-1-3-8-16;1-16(2,3)24-15(23)22-11-7-5-4-6-9(11)12(21-22)13-10(17)8-19-14(18)20-13;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h1-5,7-8,11-12,14,17-18H,6,9-10,13,15H2,(H,29,33)(H,31,32)(H,27,28,30);4-8H,1-3H3;1-3,5-6,12-13H,4,7-10,15H2,(H,16,17)/t17-,18+;;12-,13+/m1.1/s1
InChIKeyKPESKHDRBNXCMI-OXRULAPESA-N
XLogP12.09
TPSA239.07 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.51
LogP ≤ 512.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 118034097
N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide
CID 144832719
benzyl N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]cyclohexane-1,3-diamine;iodo(trimethyl)silane
CID 159280930
3-[2-[[(1R,3S)-3-aminocyclohexyl]amino]-5-chloropyrimidin-4-yl]-1,3-dihydroindol-2-one;benzyl N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 158476271
(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
CID 159633242
tert-butyl (2S)-2-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279056
tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279096
tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate
CID 118034030
tert-butyl 4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 123890157
tert-butyl 4-[[(1S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]piperazine-1-carboxylate
CID 129292911
tert-butyl N-[(1R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]carbamate;(1R)-3-N-[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]cyclopentane-1,3-diamine
CID 161234439
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(2-methyl-1-phenylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;bis(sulfur dioxide)
CID 157095743

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate?
The IUPAC name of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate (CID 159200293) is benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate.
What is the SMILES notation for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate?
The canonical SMILES for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(-c2nc(Cl)ncc2Cl)c2ccccc21.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate?
The InChIKey is KPESKHDRBNXCMI-OXRULAPESA-N. The full InChI is InChI=1S/C25H25ClN6O2.C16H14Cl2N4O2.C14H20N2O2/c26-20-14-27-24(30-23(20)22-19-11-4-5-12-21(19)31-32-22)28-17-9-6-10-18(13-17)29-25(33)34-15-16-7-2-1-3-8-16;1-16(2,3)24-15(23)22-11-7-5-4-6-9(11)12(21-22)13-10(17)8-19-14(18)20-13;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h1-5,7-8,11-12,14,17-18H,6,9-10,13,15H2,(H,29,33)(H,31,32)(H,27,28,30);4-8H,1-3H3;1-3,5-6,12-13H,4,7-10,15H2,(H,16,17)/t17-,18+;;12-,13+/m1.1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate?
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate has a molecular weight of 1090.51 g/mol, XLogP of 12.09, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;tert-butyl 3-(2,5-dichloropyrimidin-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 159200293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).