3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride

C51H57Cl3N10O5S — CID 159215360

IUPAC3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride
SMILESC1NCC2CC12.CS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.Cl.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H26ClN5O2.C21H21ClN4O3S.C5H9N.ClH/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15;1-4-2-6-3-5(1)4;/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30);2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26);4-6H,1-3H2;1H
InChIKeyFNTVHKKSYBVGBZ-UHFFFAOYSA-N
MW1028.51 g/mol
LogP7.17
Rot. Bonds16

About 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride

3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride (PubChem CID 159215360) has the molecular formula C51H57Cl3N10O5S and a molecular weight of 1028.51 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride
PubChem CID159215360
Molecular FormulaC51H57Cl3N10O5S
Molecular Weight1028.51 g/mol
Exact Mass1026.33
IUPAC Name3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride
SMILESC1NCC2CC12.CS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.Cl.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1
InChIInChI=1S/C25H26ClN5O2.C21H21ClN4O3S.C5H9N.ClH/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15;1-4-2-6-3-5(1)4;/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30);2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26);4-6H,1-3H2;1H
InChIKeyFNTVHKKSYBVGBZ-UHFFFAOYSA-N
XLogP7.17
TPSA206.62 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001028.51
LogP ≤ 57.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride with MolForge

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313549
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(piperidin-4-ylmethyl)pyrimidine-5-carboxamide
CID 118313553
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 118313556
[2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 118313558
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(7-methyl-7-azaspiro[3.5]nonan-2-yl)methyl]pyrimidine-5-carboxamide
CID 118313571
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-5-carboxamide
CID 118313575
4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313600
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxamide
CID 118313603
N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide
CID 118313604
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 118313616
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-5-carboxamide
CID 118313644

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride?
The IUPAC name of 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride (CID 159215360) is 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride is C1NCC2CC12.CS(=O)c1ncc(C(=O)NCc2ccccc2)c(NCc2ccc(CO)c(Cl)c2)n1.Cl.O=C(NCc1ccccc1)c1cnc(N2CC3CC3C2)nc1NCc1ccc(CO)c(Cl)c1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride?
The InChIKey is FNTVHKKSYBVGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2.C21H21ClN4O3S.C5H9N.ClH/c26-22-8-17(6-7-18(22)15-32)11-27-23-21(24(33)28-10-16-4-2-1-3-5-16)12-29-25(30-23)31-13-19-9-20(19)14-31;1-30(29)21-25-12-17(20(28)24-10-14-5-3-2-4-6-14)19(26-21)23-11-15-7-8-16(13-27)18(22)9-15;1-4-2-6-3-5(1)4;/h1-8,12,19-20,32H,9-11,13-15H2,(H,28,33)(H,27,29,30);2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,23,25,26);4-6H,1-3H2;1H.
What are the key properties of 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride?
3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride has a molecular weight of 1028.51 g/mol, XLogP of 7.17, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane;2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carboxamide;N-benzyl-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 159215360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).