tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride

C35H46Cl4N10O2 — CID 157203875

IUPACtert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.Cl.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1
InChIInChI=1S/C20H26ClN5O2.C15H18ClN5.2ClH/c1-20(2,3)28-19(27)25-15-8-4-7-14(10-15)24-18-23-12-16(21)17(26-18)13-6-5-9-22-11-13;16-13-9-19-15(20-12-5-1-4-11(17)7-12)21-14(13)10-3-2-6-18-8-10;;/h5-6,9,11-12,14-15H,4,7-8,10H2,1-3H3,(H,25,27)(H,23,24,26);2-3,6,8-9,11-12H,1,4-5,7,17H2,(H,19,20,21);2*1H/t14-,15+;11-,12+;;/m10../s1
InChIKeyQXSJVWINJYRMPH-VKIFSBRNSA-N
MW780.63 g/mol
LogP8.16
Rot. Bonds7

About tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride

tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride (PubChem CID 157203875) has the molecular formula C35H46Cl4N10O2 and a molecular weight of 780.63 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride
PubChem CID157203875
Molecular FormulaC35H46Cl4N10O2
Molecular Weight780.63 g/mol
Exact Mass778.26
IUPAC Nametert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.Cl.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1
InChIInChI=1S/C20H26ClN5O2.C15H18ClN5.2ClH/c1-20(2,3)28-19(27)25-15-8-4-7-14(10-15)24-18-23-12-16(21)17(26-18)13-6-5-9-22-11-13;16-13-9-19-15(20-12-5-1-4-11(17)7-12)21-14(13)10-3-2-6-18-8-10;;/h5-6,9,11-12,14-15H,4,7-8,10H2,1-3H3,(H,25,27)(H,23,24,26);2-3,6,8-9,11-12H,1,4-5,7,17H2,(H,19,20,21);2*1H/t14-,15+;11-,12+;;/m10../s1
InChIKeyQXSJVWINJYRMPH-VKIFSBRNSA-N
XLogP8.16
TPSA165.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.63
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride (CID 157203875) is tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.Cl.Cl.N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride?
The InChIKey is QXSJVWINJYRMPH-VKIFSBRNSA-N. The full InChI is InChI=1S/C20H26ClN5O2.C15H18ClN5.2ClH/c1-20(2,3)28-19(27)25-15-8-4-7-14(10-15)24-18-23-12-16(21)17(26-18)13-6-5-9-22-11-13;16-13-9-19-15(20-12-5-1-4-11(17)7-12)21-14(13)10-3-2-6-18-8-10;;/h5-6,9,11-12,14-15H,4,7-8,10H2,1-3H3,(H,25,27)(H,23,24,26);2-3,6,8-9,11-12H,1,4-5,7,17H2,(H,19,20,21);2*1H/t14-,15+;11-,12+;;/m10../s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride?
tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride has a molecular weight of 780.63 g/mol, XLogP of 8.16, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclohexane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 157203875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).