benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole

C66H69ClN12O4 — CID 160617526

IUPACbenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole
SMILESCc1cnc(Cl)nc1-c1nn(Cc2ccccc2)c2ccccc12.Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C2)nc1-c1nn(Cc2ccccc2)c2ccccc12.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H34N6O2.C19H15ClN4.C14H20N2O2/c1-23-20-34-32(35-26-15-10-16-27(19-26)36-33(40)41-22-25-13-6-3-7-14-25)37-30(23)31-28-17-8-9-18-29(28)39(38-31)21-24-11-4-2-5-12-24;1-13-11-21-19(20)22-17(13)18-15-9-5-6-10-16(15)24(23-18)12-14-7-3-2-4-8-14;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h2-9,11-14,17-18,20,26-27H,10,15-16,19,21-22H2,1H3,(H,36,40)(H,34,35,37);2-11H,12H2,1H3;1-3,5-6,12-13H,4,7-10,15H2,(H,16,17)/t26-,27+;;12-,13+/m1.1/s1
InChIKeyRGHALLZZVFYCCW-REXNBFLNSA-N
MW1129.81 g/mol
LogP13.19
Rot. Bonds14

About benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole

benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole (PubChem CID 160617526) has the molecular formula C66H69ClN12O4 and a molecular weight of 1129.81 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole
PubChem CID160617526
Molecular FormulaC66H69ClN12O4
Molecular Weight1129.81 g/mol
Exact Mass1128.53
IUPAC Namebenzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole
SMILESCc1cnc(Cl)nc1-c1nn(Cc2ccccc2)c2ccccc12.Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C2)nc1-c1nn(Cc2ccccc2)c2ccccc12.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H34N6O2.C19H15ClN4.C14H20N2O2/c1-23-20-34-32(35-26-15-10-16-27(19-26)36-33(40)41-22-25-13-6-3-7-14-25)37-30(23)31-28-17-8-9-18-29(28)39(38-31)21-24-11-4-2-5-12-24;1-13-11-21-19(20)22-17(13)18-15-9-5-6-10-16(15)24(23-18)12-14-7-3-2-4-8-14;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h2-9,11-14,17-18,20,26-27H,10,15-16,19,21-22H2,1H3,(H,36,40)(H,34,35,37);2-11H,12H2,1H3;1-3,5-6,12-13H,4,7-10,15H2,(H,16,17)/t26-,27+;;12-,13+/m1.1/s1
InChIKeyRGHALLZZVFYCCW-REXNBFLNSA-N
XLogP13.19
TPSA201.91 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.81
LogP ≤ 513.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole with MolForge

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Related Compounds

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CID 121290978
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CID 156784436

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole?
The IUPAC name of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole (CID 160617526) is benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole.
What is the SMILES notation for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole?
The canonical SMILES for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole is Cc1cnc(Cl)nc1-c1nn(Cc2ccccc2)c2ccccc12.Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)OCc3ccccc3)C2)nc1-c1nn(Cc2ccccc2)c2ccccc12.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole?
The InChIKey is RGHALLZZVFYCCW-REXNBFLNSA-N. The full InChI is InChI=1S/C33H34N6O2.C19H15ClN4.C14H20N2O2/c1-23-20-34-32(35-26-15-10-16-27(19-26)36-33(40)41-22-25-13-6-3-7-14-25)37-30(23)31-28-17-8-9-18-29(28)39(38-31)21-24-11-4-2-5-12-24;1-13-11-21-19(20)22-17(13)18-15-9-5-6-10-16(15)24(23-18)12-14-7-3-2-4-8-14;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11/h2-9,11-14,17-18,20,26-27H,10,15-16,19,21-22H2,1H3,(H,36,40)(H,34,35,37);2-11H,12H2,1H3;1-3,5-6,12-13H,4,7-10,15H2,(H,16,17)/t26-,27+;;12-,13+/m1.1/s1.
What are the key properties of benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole?
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole has a molecular weight of 1129.81 g/mol, XLogP of 13.19, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole is sourced from PubChem (CID 160617526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).