tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium

C44H57Cl3N12O4+2 — CID 159670912

IUPACtert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH][n+]4ccccc34)n2)C1.Clc1ncc(Cl)c(-c2c[nH][n+]3ccccc23)n1
InChIInChI=1S/C22H27ClN6O2.C11H6Cl2N4.C11H22N2O2/c1-22(2,3)31-21(30)27-15-8-6-7-14(11-15)26-20-24-13-17(23)19(28-20)16-12-25-29-10-5-4-9-18(16)29;12-8-6-14-11(13)16-10(8)7-5-15-17-4-2-1-3-9(7)17;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-5,9-10,12-15H,6-8,11H2,1-3H3,(H2,24,26,27,28,30);1-6H;8-9H,4-7,12H2,1-3H3,(H,13,14)/p+2/t14-,15+;;8-,9+/m1.1/s1
InChIKeyNGDZRCSCMJDGPZ-LQWJIKFJSA-P
MW924.38 g/mol
LogP8.41
Rot. Bonds6

About tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium

tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium (PubChem CID 159670912) has the molecular formula C44H57Cl3N12O4+2 and a molecular weight of 924.38 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium
PubChem CID159670912
Molecular FormulaC44H57Cl3N12O4+2
Molecular Weight924.38 g/mol
Exact Mass922.37
IUPAC Nametert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH][n+]4ccccc34)n2)C1.Clc1ncc(Cl)c(-c2c[nH][n+]3ccccc23)n1
InChIInChI=1S/C22H27ClN6O2.C11H6Cl2N4.C11H22N2O2/c1-22(2,3)31-21(30)27-15-8-6-7-14(11-15)26-20-24-13-17(23)19(28-20)16-12-25-29-10-5-4-9-18(16)29;12-8-6-14-11(13)16-10(8)7-5-15-17-4-2-1-3-9(7)17;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-5,9-10,12-15H,6-8,11H2,1-3H3,(H2,24,26,27,28,30);1-6H;8-9H,4-7,12H2,1-3H3,(H,13,14)/p+2/t14-,15+;;8-,9+/m1.1/s1
InChIKeyNGDZRCSCMJDGPZ-LQWJIKFJSA-P
XLogP8.41
TPSA206.05 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.38
LogP ≤ 58.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium with MolForge

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Related Compounds

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1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-ethylpyrazol-1-yl]piperidin-1-yl]ethanone
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1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-ethylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127050855
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051621
1-[4-[4-[(5-Chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]piperidin-1-yl]ethanone
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US10023570, Example 337
CID 124200065
US10844067, Example 29
CID 137249624
3-benzyl-1-[4-[[4-(4-chloro-1H-pyrazol-5-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]-1-[2-(2-methoxypyrimidin-5-yl)-4-pyridinyl]urea
CID 156083552
tert-butyl N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]carbamate;N-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-2,2,2-trifluoroacetamide
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tert-butyl N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]-3-oxopropyl]carbamate;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide
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CID 160473795

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium?
The IUPAC name of tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium (CID 159670912) is tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](N)C1.CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH][n+]4ccccc34)n2)C1.Clc1ncc(Cl)c(-c2c[nH][n+]3ccccc23)n1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium?
The InChIKey is NGDZRCSCMJDGPZ-LQWJIKFJSA-P. The full InChI is InChI=1S/C22H27ClN6O2.C11H6Cl2N4.C11H22N2O2/c1-22(2,3)31-21(30)27-15-8-6-7-14(11-15)26-20-24-13-17(23)19(28-20)16-12-25-29-10-5-4-9-18(16)29;12-8-6-14-11(13)16-10(8)7-5-15-17-4-2-1-3-9(7)17;1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-5,9-10,12-15H,6-8,11H2,1-3H3,(H2,24,26,27,28,30);1-6H;8-9H,4-7,12H2,1-3H3,(H,13,14)/p+2/t14-,15+;;8-,9+/m1.1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium?
tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium has a molecular weight of 924.38 g/mol, XLogP of 8.41, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazolo[1,5-a]pyridin-8-ium-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamate;3-(2,5-dichloropyrimidin-4-yl)-1H-pyrazolo[1,5-a]pyridin-8-ium is sourced from PubChem (CID 159670912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).